Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 9 3 139 139 32 Max 10 10 4 142 142 36 Sum 349 349 135 5067 5067 1239 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.7376 a.u. unit-cell volume = 129.6313 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.737644 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.171573 celldm(5)= -0.171573 celldm(6)= -0.656853 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.656853 0.754019 0.000000 ) a(3) = ( -0.171573 -0.377009 0.910179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.871137 0.549342 ) b(2) = ( 0.000000 1.326227 0.549342 ) b(3) = ( 0.000000 0.000000 1.098684 ) PseudoPot. # 1 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 582 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007716 k( 2) = ( 0.0000000 0.0000000 0.1220761), wk = 0.0015432 k( 3) = ( 0.0000000 0.0000000 0.2441521), wk = 0.0015432 k( 4) = ( 0.0000000 0.0000000 0.3662282), wk = 0.0015432 k( 5) = ( 0.0000000 0.0000000 0.4883042), wk = 0.0015432 k( 6) = ( 0.0000000 0.1105189 0.0457785), wk = 0.0015432 k( 7) = ( 0.0000000 0.1105189 0.1678546), wk = 0.0015432 k( 8) = ( 0.0000000 0.1105189 0.2899306), wk = 0.0015432 k( 9) = ( 0.0000000 0.1105189 0.4120067), wk = 0.0015432 k( 10) = ( 0.0000000 0.1105189 0.5340827), wk = 0.0015432 k( 11) = ( 0.0000000 0.1105189 -0.4425257), wk = 0.0015432 k( 12) = ( 0.0000000 0.1105189 -0.3204496), wk = 0.0015432 k( 13) = ( 0.0000000 0.1105189 -0.1983736), wk = 0.0015432 k( 14) = ( 0.0000000 0.1105189 -0.0762975), wk = 0.0015432 k( 15) = ( 0.0000000 0.2210379 0.0915570), wk = 0.0015432 k( 16) = ( 0.0000000 0.2210379 0.2136331), wk = 0.0015432 k( 17) = ( 0.0000000 0.2210379 0.3357091), wk = 0.0015432 k( 18) = ( 0.0000000 0.2210379 0.4577852), wk = 0.0015432 k( 19) = ( 0.0000000 0.2210379 0.5798613), wk = 0.0015432 k( 20) = ( 0.0000000 0.2210379 -0.3967472), wk = 0.0015432 k( 21) = ( 0.0000000 0.2210379 -0.2746711), wk = 0.0015432 k( 22) = ( 0.0000000 0.2210379 -0.1525951), wk = 0.0015432 k( 23) = ( 0.0000000 0.2210379 -0.0305190), wk = 0.0015432 k( 24) = ( 0.0000000 0.3315568 0.1373356), wk = 0.0015432 k( 25) = ( 0.0000000 0.3315568 0.2594116), wk = 0.0015432 k( 26) = ( 0.0000000 0.3315568 0.3814877), wk = 0.0015432 k( 27) = ( 0.0000000 0.3315568 0.5035637), wk = 0.0015432 k( 28) = ( 0.0000000 0.3315568 0.6256398), wk = 0.0015432 k( 29) = ( 0.0000000 0.3315568 -0.3509687), wk = 0.0015432 k( 30) = ( 0.0000000 0.3315568 -0.2288926), wk = 0.0015432 k( 31) = ( 0.0000000 0.3315568 -0.1068165), wk = 0.0015432 k( 32) = ( 0.0000000 0.3315568 0.0152595), wk = 0.0015432 k( 33) = ( 0.0000000 0.4420758 0.1831141), wk = 0.0030864 k( 34) = ( 0.0000000 0.4420758 0.3051901), wk = 0.0030864 k( 35) = ( 0.0000000 0.4420758 0.4272662), wk = 0.0030864 k( 36) = ( 0.0000000 0.4420758 0.5493422), wk = 0.0015432 k( 37) = ( 0.0000000 0.4420758 -0.0610380), wk = 0.0030864 k( 38) = ( 0.0000000 0.5525947 0.2288926), wk = 0.0015432 k( 39) = ( 0.0000000 0.5525947 0.3509687), wk = 0.0015432 k( 40) = ( 0.0000000 0.5525947 0.4730447), wk = 0.0015432 k( 41) = ( 0.0000000 0.5525947 0.5951208), wk = 0.0015432 k( 42) = ( 0.0000000 0.5525947 0.7171968), wk = 0.0015432 k( 43) = ( 0.0000000 0.5525947 -0.2594116), wk = 0.0015432 k( 44) = ( 0.0000000 0.5525947 -0.1373356), wk = 0.0015432 k( 45) = ( 0.0000000 0.5525947 -0.0152595), wk = 0.0015432 k( 46) = ( 0.0000000 0.5525947 0.1068165), wk = 0.0015432 k( 47) = ( 0.0000000 -0.6631137 -0.2746711), wk = 0.0007716 k( 48) = ( 0.0000000 -0.6631137 -0.1525951), wk = 0.0015432 k( 49) = ( 0.0000000 -0.6631137 -0.0305190), wk = 0.0015432 k( 50) = ( 0.0000000 -0.6631137 0.0915570), wk = 0.0015432 k( 51) = ( 0.0000000 -0.6631137 0.2136331), wk = 0.0015432 k( 52) = ( 0.0833333 0.0725947 0.0457785), wk = 0.0015432 k( 53) = ( 0.0833333 0.0725947 0.1678546), wk = 0.0015432 k( 54) = ( 0.0833333 0.0725947 0.2899306), wk = 0.0015432 k( 55) = ( 0.0833333 0.0725947 0.4120067), wk = 0.0015432 k( 56) = ( 0.0833333 0.0725947 0.5340827), wk = 0.0015432 k( 57) = ( 0.0833333 0.0725947 -0.4425257), wk = 0.0015432 k( 58) = ( 0.0833333 0.0725947 -0.3204496), wk = 0.0015432 k( 59) = ( 0.0833333 0.0725947 -0.1983736), wk = 0.0015432 k( 60) = ( 0.0833333 0.0725947 -0.0762975), wk = 0.0015432 k( 61) = ( 0.0833333 0.1831137 0.0915570), wk = 0.0015432 k( 62) = ( 0.0833333 0.1831137 0.2136331), wk = 0.0015432 k( 63) = ( 0.0833333 0.1831137 0.3357091), wk = 0.0015432 k( 64) = ( 0.0833333 0.1831137 0.4577852), wk = 0.0015432 k( 65) = ( 0.0833333 0.1831137 0.5798613), wk = 0.0015432 k( 66) = ( 0.0833333 0.1831137 -0.3967472), wk = 0.0015432 k( 67) = ( 0.0833333 0.1831137 -0.2746711), wk = 0.0015432 k( 68) = ( 0.0833333 0.1831137 -0.1525951), wk = 0.0015432 k( 69) = ( 0.0833333 0.1831137 -0.0305190), wk = 0.0015432 k( 70) = ( 0.0833333 0.2936326 0.1373356), wk = 0.0015432 k( 71) = ( 0.0833333 0.2936326 0.2594116), wk = 0.0015432 k( 72) = ( 0.0833333 0.2936326 0.3814877), wk = 0.0015432 k( 73) = ( 0.0833333 0.2936326 0.5035637), wk = 0.0015432 k( 74) = ( 0.0833333 0.2936326 0.6256398), wk = 0.0015432 k( 75) = ( 0.0833333 0.2936326 -0.3509687), wk = 0.0015432 k( 76) = ( 0.0833333 0.2936326 -0.2288926), wk = 0.0015432 k( 77) = ( 0.0833333 0.2936326 -0.1068165), wk = 0.0015432 k( 78) = ( 0.0833333 0.2936326 0.0152595), wk = 0.0015432 k( 79) = ( 0.0833333 0.4041515 0.1831141), wk = 0.0030864 k( 80) = ( 0.0833333 0.4041515 0.3051901), wk = 0.0030864 k( 81) = ( 0.0833333 0.4041515 0.4272662), wk = 0.0030864 k( 82) = ( 0.0833333 0.4041515 0.5493422), wk = 0.0015432 k( 83) = ( 0.0833333 0.4041515 -0.0610380), wk = 0.0030864 k( 84) = ( 0.0833333 0.5146705 0.2288926), wk = 0.0015432 k( 85) = ( 0.0833333 0.5146705 0.3509687), wk = 0.0015432 k( 86) = ( 0.0833333 0.5146705 0.4730447), wk = 0.0015432 k( 87) = ( 0.0833333 0.5146705 0.5951208), wk = 0.0015432 k( 88) = ( 0.0833333 0.5146705 0.7171968), wk = 0.0015432 k( 89) = ( 0.0833333 0.5146705 -0.2594116), wk = 0.0015432 k( 90) = ( 0.0833333 0.5146705 -0.1373356), wk = 0.0015432 k( 91) = ( 0.0833333 0.5146705 -0.0152595), wk = 0.0015432 k( 92) = ( 0.0833333 0.5146705 0.1068165), wk = 0.0015432 k( 93) = ( 0.0833333 0.6251894 0.2746711), wk = 0.0015432 k( 94) = ( 0.0833333 0.6251894 0.3967472), wk = 0.0015432 k( 95) = ( 0.0833333 0.6251894 0.5188232), wk = 0.0015432 k( 96) = ( 0.0833333 0.6251894 0.6408993), wk = 0.0015432 k( 97) = ( 0.0833333 0.6251894 0.7629753), wk = 0.0015432 k( 98) = ( 0.0833333 0.6251894 -0.2136331), wk = 0.0015432 k( 99) = ( 0.0833333 0.6251894 -0.0915570), wk = 0.0015432 k( 100) = ( 0.0833333 0.6251894 0.0305190), wk = 0.0015432 k( 101) = ( 0.0833333 0.6251894 0.1525951), wk = 0.0015432 k( 102) = ( 0.0833333 -0.5905190 -0.2288926), wk = 0.0015432 k( 103) = ( 0.0833333 -0.5905190 -0.1068165), wk = 0.0015432 k( 104) = ( 0.0833333 -0.5905190 0.0152595), wk = 0.0015432 k( 105) = ( 0.0833333 -0.5905190 0.1373356), wk = 0.0015432 k( 106) = ( 0.0833333 -0.5905190 0.2594116), wk = 0.0015432 k( 107) = ( 0.0833333 -0.5905190 -0.7171968), wk = 0.0015432 k( 108) = ( 0.0833333 -0.5905190 -0.5951208), wk = 0.0015432 k( 109) = ( 0.0833333 -0.5905190 -0.4730447), wk = 0.0015432 k( 110) = ( 0.0833333 -0.5905190 -0.3509687), wk = 0.0015432 k( 111) = ( 0.0833333 -0.4800000 -0.1831141), wk = 0.0030864 k( 112) = ( 0.0833333 -0.4800000 -0.0610380), wk = 0.0030864 k( 113) = ( 0.0833333 -0.4800000 0.3051901), wk = 0.0030864 k( 114) = ( 0.0833333 -0.4800000 -0.6714183), wk = 0.0030864 k( 115) = ( 0.0833333 -0.4800000 -0.5493422), wk = 0.0015432 k( 116) = ( 0.0833333 -0.3694811 -0.1373356), wk = 0.0015432 k( 117) = ( 0.0833333 -0.3694811 -0.0152595), wk = 0.0015432 k( 118) = ( 0.0833333 -0.3694811 0.1068165), wk = 0.0015432 k( 119) = ( 0.0833333 -0.3694811 0.2288926), wk = 0.0015432 k( 120) = ( 0.0833333 -0.3694811 0.3509687), wk = 0.0015432 k( 121) = ( 0.0833333 -0.3694811 -0.6256398), wk = 0.0015432 k( 122) = ( 0.0833333 -0.3694811 -0.5035637), wk = 0.0015432 k( 123) = ( 0.0833333 -0.3694811 -0.3814877), wk = 0.0015432 k( 124) = ( 0.0833333 -0.3694811 -0.2594116), wk = 0.0015432 k( 125) = ( 0.0833333 -0.2589621 -0.0915570), wk = 0.0015432 k( 126) = ( 0.0833333 -0.2589621 0.0305190), wk = 0.0015432 k( 127) = ( 0.0833333 -0.2589621 0.1525951), wk = 0.0015432 k( 128) = ( 0.0833333 -0.2589621 0.2746711), wk = 0.0015432 k( 129) = ( 0.0833333 -0.2589621 0.3967472), wk = 0.0015432 k( 130) = ( 0.0833333 -0.2589621 -0.5798613), wk = 0.0015432 k( 131) = ( 0.0833333 -0.2589621 -0.4577852), wk = 0.0015432 k( 132) = ( 0.0833333 -0.2589621 -0.3357091), wk = 0.0015432 k( 133) = ( 0.0833333 -0.2589621 -0.2136331), wk = 0.0015432 k( 134) = ( 0.0833333 -0.1484432 -0.0457785), wk = 0.0015432 k( 135) = ( 0.0833333 -0.1484432 0.0762975), wk = 0.0015432 k( 136) = ( 0.0833333 -0.1484432 0.1983736), wk = 0.0015432 k( 137) = ( 0.0833333 -0.1484432 0.3204496), wk = 0.0015432 k( 138) = ( 0.0833333 -0.1484432 0.4425257), wk = 0.0015432 k( 139) = ( 0.0833333 -0.1484432 -0.5340827), wk = 0.0015432 k( 140) = ( 0.0833333 -0.1484432 -0.4120067), wk = 0.0015432 k( 141) = ( 0.0833333 -0.1484432 -0.2899306), wk = 0.0015432 k( 142) = ( 0.0833333 -0.1484432 -0.1678546), wk = 0.0015432 k( 143) = ( 0.0833333 -0.0379242 -0.0000000), wk = 0.0015432 k( 144) = ( 0.0833333 -0.0379242 0.1220761), wk = 0.0030864 k( 145) = ( 0.0833333 -0.0379242 0.2441521), wk = 0.0030864 k( 146) = ( 0.0833333 -0.0379242 0.3662282), wk = 0.0030864 k( 147) = ( 0.0833333 -0.0379242 0.4883042), wk = 0.0030864 k( 148) = ( 0.1666667 0.1451894 0.0915570), wk = 0.0015432 k( 149) = ( 0.1666667 0.1451894 0.2136331), wk = 0.0015432 k( 150) = ( 0.1666667 0.1451894 0.3357091), wk = 0.0015432 k( 151) = ( 0.1666667 0.1451894 0.4577852), wk = 0.0015432 k( 152) = ( 0.1666667 0.1451894 0.5798613), wk = 0.0015432 k( 153) = ( 0.1666667 0.1451894 -0.3967472), wk = 0.0015432 k( 154) = ( 0.1666667 0.1451894 -0.2746711), wk = 0.0015432 k( 155) = ( 0.1666667 0.1451894 -0.1525951), wk = 0.0015432 k( 156) = ( 0.1666667 0.1451894 -0.0305190), wk = 0.0015432 k( 157) = ( 0.1666667 0.2557084 0.1373356), wk = 0.0015432 k( 158) = ( 0.1666667 0.2557084 0.2594116), wk = 0.0015432 k( 159) = ( 0.1666667 0.2557084 0.3814877), wk = 0.0015432 k( 160) = ( 0.1666667 0.2557084 0.5035637), wk = 0.0015432 k( 161) = ( 0.1666667 0.2557084 0.6256398), wk = 0.0015432 k( 162) = ( 0.1666667 0.2557084 -0.3509687), wk = 0.0015432 k( 163) = ( 0.1666667 0.2557084 -0.2288926), wk = 0.0015432 k( 164) = ( 0.1666667 0.2557084 -0.1068165), wk = 0.0015432 k( 165) = ( 0.1666667 0.2557084 0.0152595), wk = 0.0015432 k( 166) = ( 0.1666667 0.3662273 0.1831141), wk = 0.0030864 k( 167) = ( 0.1666667 0.3662273 0.3051901), wk = 0.0030864 k( 168) = ( 0.1666667 0.3662273 0.4272662), wk = 0.0030864 k( 169) = ( 0.1666667 0.3662273 0.5493422), wk = 0.0015432 k( 170) = ( 0.1666667 0.3662273 -0.0610380), wk = 0.0030864 k( 171) = ( 0.1666667 0.4767463 0.2288926), wk = 0.0015432 k( 172) = ( 0.1666667 0.4767463 0.3509687), wk = 0.0015432 k( 173) = ( 0.1666667 0.4767463 0.4730447), wk = 0.0015432 k( 174) = ( 0.1666667 0.4767463 0.5951208), wk = 0.0015432 k( 175) = ( 0.1666667 0.4767463 0.7171968), wk = 0.0015432 k( 176) = ( 0.1666667 0.4767463 -0.2594116), wk = 0.0015432 k( 177) = ( 0.1666667 0.4767463 -0.1373356), wk = 0.0015432 k( 178) = ( 0.1666667 0.4767463 -0.0152595), wk = 0.0015432 k( 179) = ( 0.1666667 0.4767463 0.1068165), wk = 0.0015432 k( 180) = ( 0.1666667 0.5872652 0.2746711), wk = 0.0015432 k( 181) = ( 0.1666667 0.5872652 0.3967472), wk = 0.0015432 k( 182) = ( 0.1666667 0.5872652 0.5188232), wk = 0.0015432 k( 183) = ( 0.1666667 0.5872652 0.6408993), wk = 0.0015432 k( 184) = ( 0.1666667 0.5872652 0.7629753), wk = 0.0015432 k( 185) = ( 0.1666667 0.5872652 -0.2136331), wk = 0.0015432 k( 186) = ( 0.1666667 0.5872652 -0.0915570), wk = 0.0015432 k( 187) = ( 0.1666667 0.5872652 0.0305190), wk = 0.0015432 k( 188) = ( 0.1666667 0.5872652 0.1525951), wk = 0.0015432 k( 189) = ( 0.1666667 0.6977842 0.3204496), wk = 0.0015432 k( 190) = ( 0.1666667 0.6977842 0.4425257), wk = 0.0015432 k( 191) = ( 0.1666667 0.6977842 0.5646017), wk = 0.0015432 k( 192) = ( 0.1666667 0.6977842 0.6866778), wk = 0.0015432 k( 193) = ( 0.1666667 0.6977842 0.8087539), wk = 0.0015432 k( 194) = ( 0.1666667 0.6977842 -0.1678546), wk = 0.0015432 k( 195) = ( 0.1666667 0.6977842 -0.0457785), wk = 0.0015432 k( 196) = ( 0.1666667 0.6977842 0.0762975), wk = 0.0015432 k( 197) = ( 0.1666667 0.6977842 0.1983736), wk = 0.0015432 k( 198) = ( 0.1666667 -0.5179242 -0.1831141), wk = 0.0030864 k( 199) = ( 0.1666667 -0.5179242 -0.0610380), wk = 0.0030864 k( 200) = ( 0.1666667 -0.5179242 0.3051901), wk = 0.0030864 k( 201) = ( 0.1666667 -0.5179242 -0.6714183), wk = 0.0030864 k( 202) = ( 0.1666667 -0.5179242 -0.5493422), wk = 0.0015432 k( 203) = ( 0.1666667 -0.4074053 -0.1373356), wk = 0.0015432 k( 204) = ( 0.1666667 -0.4074053 -0.0152595), wk = 0.0015432 k( 205) = ( 0.1666667 -0.4074053 0.1068165), wk = 0.0015432 k( 206) = ( 0.1666667 -0.4074053 0.2288926), wk = 0.0015432 k( 207) = ( 0.1666667 -0.4074053 0.3509687), wk = 0.0015432 k( 208) = ( 0.1666667 -0.4074053 -0.6256398), wk = 0.0015432 k( 209) = ( 0.1666667 -0.4074053 -0.5035637), wk = 0.0015432 k( 210) = ( 0.1666667 -0.4074053 -0.3814877), wk = 0.0015432 k( 211) = ( 0.1666667 -0.4074053 -0.2594116), wk = 0.0015432 k( 212) = ( 0.1666667 -0.2968863 -0.0915570), wk = 0.0015432 k( 213) = ( 0.1666667 -0.2968863 0.0305190), wk = 0.0015432 k( 214) = ( 0.1666667 -0.2968863 0.1525951), wk = 0.0015432 k( 215) = ( 0.1666667 -0.2968863 0.2746711), wk = 0.0015432 k( 216) = ( 0.1666667 -0.2968863 0.3967472), wk = 0.0015432 k( 217) = ( 0.1666667 -0.2968863 -0.5798613), wk = 0.0015432 k( 218) = ( 0.1666667 -0.2968863 -0.4577852), wk = 0.0015432 k( 219) = ( 0.1666667 -0.2968863 -0.3357091), wk = 0.0015432 k( 220) = ( 0.1666667 -0.2968863 -0.2136331), wk = 0.0015432 k( 221) = ( 0.1666667 -0.1863674 -0.0457785), wk = 0.0015432 k( 222) = ( 0.1666667 -0.1863674 0.0762975), wk = 0.0015432 k( 223) = ( 0.1666667 -0.1863674 0.1983736), wk = 0.0015432 k( 224) = ( 0.1666667 -0.1863674 0.3204496), wk = 0.0015432 k( 225) = ( 0.1666667 -0.1863674 0.4425257), wk = 0.0015432 k( 226) = ( 0.1666667 -0.1863674 -0.5340827), wk = 0.0015432 k( 227) = ( 0.1666667 -0.1863674 -0.4120067), wk = 0.0015432 k( 228) = ( 0.1666667 -0.1863674 -0.2899306), wk = 0.0015432 k( 229) = ( 0.1666667 -0.1863674 -0.1678546), wk = 0.0015432 k( 230) = ( 0.1666667 -0.0758485 0.0000000), wk = 0.0015432 k( 231) = ( 0.1666667 -0.0758485 0.1220761), wk = 0.0030864 k( 232) = ( 0.1666667 -0.0758485 0.2441521), wk = 0.0030864 k( 233) = ( 0.1666667 -0.0758485 0.3662282), wk = 0.0030864 k( 234) = ( 0.1666667 -0.0758485 0.4883042), wk = 0.0030864 k( 235) = ( 0.1666667 0.0346705 0.0457785), wk = 0.0015432 k( 236) = ( 0.1666667 0.0346705 0.1678546), wk = 0.0015432 k( 237) = ( 0.1666667 0.0346705 0.2899306), wk = 0.0015432 k( 238) = ( 0.1666667 0.0346705 0.4120067), wk = 0.0015432 k( 239) = ( 0.1666667 0.0346705 0.5340827), wk = 0.0015432 k( 240) = ( 0.1666667 0.0346705 -0.4425257), wk = 0.0015432 k( 241) = ( 0.1666667 0.0346705 -0.3204496), wk = 0.0015432 k( 242) = ( 0.1666667 0.0346705 -0.1983736), wk = 0.0015432 k( 243) = ( 0.1666667 0.0346705 -0.0762975), wk = 0.0015432 k( 244) = ( 0.2500000 0.2177841 0.1373356), wk = 0.0015432 k( 245) = ( 0.2500000 0.2177841 0.2594116), wk = 0.0015432 k( 246) = ( 0.2500000 0.2177841 0.3814877), wk = 0.0015432 k( 247) = ( 0.2500000 0.2177841 0.5035637), wk = 0.0015432 k( 248) = ( 0.2500000 0.2177841 0.6256398), wk = 0.0015432 k( 249) = ( 0.2500000 0.2177841 -0.3509687), wk = 0.0015432 k( 250) = ( 0.2500000 0.2177841 -0.2288926), wk = 0.0015432 k( 251) = ( 0.2500000 0.2177841 -0.1068165), wk = 0.0015432 k( 252) = ( 0.2500000 0.2177841 0.0152595), wk = 0.0015432 k( 253) = ( 0.2500000 0.3283031 0.1831141), wk = 0.0030864 k( 254) = ( 0.2500000 0.3283031 0.3051901), wk = 0.0030864 k( 255) = ( 0.2500000 0.3283031 0.4272662), wk = 0.0030864 k( 256) = ( 0.2500000 0.3283031 0.5493422), wk = 0.0015432 k( 257) = ( 0.2500000 0.3283031 -0.0610380), wk = 0.0030864 k( 258) = ( 0.2500000 0.4388220 0.2288926), wk = 0.0015432 k( 259) = ( 0.2500000 0.4388220 0.3509687), wk = 0.0015432 k( 260) = ( 0.2500000 0.4388220 0.4730447), wk = 0.0015432 k( 261) = ( 0.2500000 0.4388220 0.5951208), wk = 0.0015432 k( 262) = ( 0.2500000 0.4388220 0.7171968), wk = 0.0015432 k( 263) = ( 0.2500000 0.4388220 -0.2594116), wk = 0.0015432 k( 264) = ( 0.2500000 0.4388220 -0.1373356), wk = 0.0015432 k( 265) = ( 0.2500000 0.4388220 -0.0152595), wk = 0.0015432 k( 266) = ( 0.2500000 0.4388220 0.1068165), wk = 0.0015432 k( 267) = ( 0.2500000 0.5493410 0.2746711), wk = 0.0015432 k( 268) = ( 0.2500000 0.5493410 0.3967472), wk = 0.0015432 k( 269) = ( 0.2500000 0.5493410 0.5188232), wk = 0.0015432 k( 270) = ( 0.2500000 0.5493410 0.6408993), wk = 0.0015432 k( 271) = ( 0.2500000 0.5493410 0.7629753), wk = 0.0015432 k( 272) = ( 0.2500000 0.5493410 -0.2136331), wk = 0.0015432 k( 273) = ( 0.2500000 0.5493410 -0.0915570), wk = 0.0015432 k( 274) = ( 0.2500000 0.5493410 0.0305190), wk = 0.0015432 k( 275) = ( 0.2500000 0.5493410 0.1525951), wk = 0.0015432 k( 276) = ( 0.2500000 0.6598599 0.3204496), wk = 0.0015432 k( 277) = ( 0.2500000 0.6598599 0.4425257), wk = 0.0015432 k( 278) = ( 0.2500000 0.6598599 0.5646017), wk = 0.0015432 k( 279) = ( 0.2500000 0.6598599 0.6866778), wk = 0.0015432 k( 280) = ( 0.2500000 0.6598599 0.8087539), wk = 0.0015432 k( 281) = ( 0.2500000 0.6598599 -0.1678546), wk = 0.0015432 k( 282) = ( 0.2500000 0.6598599 -0.0457785), wk = 0.0015432 k( 283) = ( 0.2500000 0.6598599 0.0762975), wk = 0.0015432 k( 284) = ( 0.2500000 0.6598599 0.1983736), wk = 0.0015432 k( 285) = ( 0.2500000 0.7703789 0.3662282), wk = 0.0030864 k( 286) = ( 0.2500000 0.7703789 0.4883042), wk = 0.0030864 k( 287) = ( 0.2500000 0.7703789 0.8545324), wk = 0.0030864 k( 288) = ( 0.2500000 0.7703789 -0.1220761), wk = 0.0030864 k( 289) = ( 0.2500000 0.7703789 0.0000000), wk = 0.0015432 k( 290) = ( 0.2500000 -0.4453295 -0.1373356), wk = 0.0015432 k( 291) = ( 0.2500000 -0.4453295 -0.0152595), wk = 0.0015432 k( 292) = ( 0.2500000 -0.4453295 0.1068165), wk = 0.0015432 k( 293) = ( 0.2500000 -0.4453295 0.2288926), wk = 0.0015432 k( 294) = ( 0.2500000 -0.4453295 0.3509687), wk = 0.0015432 k( 295) = ( 0.2500000 -0.4453295 -0.6256398), wk = 0.0015432 k( 296) = ( 0.2500000 -0.4453295 -0.5035637), wk = 0.0015432 k( 297) = ( 0.2500000 -0.4453295 -0.3814877), wk = 0.0015432 k( 298) = ( 0.2500000 -0.4453295 -0.2594116), wk = 0.0015432 k( 299) = ( 0.2500000 -0.3348106 -0.0915570), wk = 0.0015432 k( 300) = ( 0.2500000 -0.3348106 0.0305190), wk = 0.0015432 k( 301) = ( 0.2500000 -0.3348106 0.1525951), wk = 0.0015432 k( 302) = ( 0.2500000 -0.3348106 0.2746711), wk = 0.0015432 k( 303) = ( 0.2500000 -0.3348106 0.3967472), wk = 0.0015432 k( 304) = ( 0.2500000 -0.3348106 -0.5798613), wk = 0.0015432 k( 305) = ( 0.2500000 -0.3348106 -0.4577852), wk = 0.0015432 k( 306) = ( 0.2500000 -0.3348106 -0.3357091), wk = 0.0015432 k( 307) = ( 0.2500000 -0.3348106 -0.2136331), wk = 0.0015432 k( 308) = ( 0.2500000 -0.2242916 -0.0457785), wk = 0.0015432 k( 309) = ( 0.2500000 -0.2242916 0.0762975), wk = 0.0015432 k( 310) = ( 0.2500000 -0.2242916 0.1983736), wk = 0.0015432 k( 311) = ( 0.2500000 -0.2242916 0.3204496), wk = 0.0015432 k( 312) = ( 0.2500000 -0.2242916 0.4425257), wk = 0.0015432 k( 313) = ( 0.2500000 -0.2242916 -0.5340827), wk = 0.0015432 k( 314) = ( 0.2500000 -0.2242916 -0.4120067), wk = 0.0015432 k( 315) = ( 0.2500000 -0.2242916 -0.2899306), wk = 0.0015432 k( 316) = ( 0.2500000 -0.2242916 -0.1678546), wk = 0.0015432 k( 317) = ( 0.2500000 -0.1137727 0.0000000), wk = 0.0015432 k( 318) = ( 0.2500000 -0.1137727 0.1220761), wk = 0.0030864 k( 319) = ( 0.2500000 -0.1137727 0.2441521), wk = 0.0030864 k( 320) = ( 0.2500000 -0.1137727 0.3662282), wk = 0.0030864 k( 321) = ( 0.2500000 -0.1137727 0.4883042), wk = 0.0030864 k( 322) = ( 0.2500000 -0.0032537 0.0457785), wk = 0.0015432 k( 323) = ( 0.2500000 -0.0032537 0.1678546), wk = 0.0015432 k( 324) = ( 0.2500000 -0.0032537 0.2899306), wk = 0.0015432 k( 325) = ( 0.2500000 -0.0032537 0.4120067), wk = 0.0015432 k( 326) = ( 0.2500000 -0.0032537 0.5340827), wk = 0.0015432 k( 327) = ( 0.2500000 -0.0032537 -0.4425257), wk = 0.0015432 k( 328) = ( 0.2500000 -0.0032537 -0.3204496), wk = 0.0015432 k( 329) = ( 0.2500000 -0.0032537 -0.1983736), wk = 0.0015432 k( 330) = ( 0.2500000 -0.0032537 -0.0762975), wk = 0.0015432 k( 331) = ( 0.2500000 0.1072652 0.0915570), wk = 0.0015432 k( 332) = ( 0.2500000 0.1072652 0.2136331), wk = 0.0015432 k( 333) = ( 0.2500000 0.1072652 0.3357091), wk = 0.0015432 k( 334) = ( 0.2500000 0.1072652 0.4577852), wk = 0.0015432 k( 335) = ( 0.2500000 0.1072652 0.5798613), wk = 0.0015432 k( 336) = ( 0.2500000 0.1072652 -0.3967472), wk = 0.0015432 k( 337) = ( 0.2500000 0.1072652 -0.2746711), wk = 0.0015432 k( 338) = ( 0.2500000 0.1072652 -0.1525951), wk = 0.0015432 k( 339) = ( 0.2500000 0.1072652 -0.0305190), wk = 0.0015432 k( 340) = ( 0.3333333 0.2903789 0.1831141), wk = 0.0030864 k( 341) = ( 0.3333333 0.2903789 0.3051901), wk = 0.0030864 k( 342) = ( 0.3333333 0.2903789 0.4272662), wk = 0.0030864 k( 343) = ( 0.3333333 0.2903789 0.5493422), wk = 0.0015432 k( 344) = ( 0.3333333 0.2903789 -0.0610380), wk = 0.0030864 k( 345) = ( 0.3333333 0.4008978 0.2288926), wk = 0.0015432 k( 346) = ( 0.3333333 0.4008978 0.3509687), wk = 0.0015432 k( 347) = ( 0.3333333 0.4008978 0.4730447), wk = 0.0015432 k( 348) = ( 0.3333333 0.4008978 0.5951208), wk = 0.0015432 k( 349) = ( 0.3333333 0.4008978 0.7171968), wk = 0.0015432 k( 350) = ( 0.3333333 0.4008978 -0.2594116), wk = 0.0015432 k( 351) = ( 0.3333333 0.4008978 -0.1373356), wk = 0.0015432 k( 352) = ( 0.3333333 0.4008978 -0.0152595), wk = 0.0015432 k( 353) = ( 0.3333333 0.4008978 0.1068165), wk = 0.0015432 k( 354) = ( 0.3333333 0.5114167 0.2746711), wk = 0.0015432 k( 355) = ( 0.3333333 0.5114167 0.3967472), wk = 0.0015432 k( 356) = ( 0.3333333 0.5114167 0.5188232), wk = 0.0015432 k( 357) = ( 0.3333333 0.5114167 0.6408993), wk = 0.0015432 k( 358) = ( 0.3333333 0.5114167 0.7629753), wk = 0.0015432 k( 359) = ( 0.3333333 0.5114167 -0.2136331), wk = 0.0015432 k( 360) = ( 0.3333333 0.5114167 -0.0915570), wk = 0.0015432 k( 361) = ( 0.3333333 0.5114167 0.0305190), wk = 0.0015432 k( 362) = ( 0.3333333 0.5114167 0.1525951), wk = 0.0015432 k( 363) = ( 0.3333333 0.6219357 0.3204496), wk = 0.0015432 k( 364) = ( 0.3333333 0.6219357 0.4425257), wk = 0.0015432 k( 365) = ( 0.3333333 0.6219357 0.5646017), wk = 0.0015432 k( 366) = ( 0.3333333 0.6219357 0.6866778), wk = 0.0015432 k( 367) = ( 0.3333333 0.6219357 0.8087539), wk = 0.0015432 k( 368) = ( 0.3333333 0.6219357 -0.1678546), wk = 0.0015432 k( 369) = ( 0.3333333 0.6219357 -0.0457785), wk = 0.0015432 k( 370) = ( 0.3333333 0.6219357 0.0762975), wk = 0.0015432 k( 371) = ( 0.3333333 0.6219357 0.1983736), wk = 0.0015432 k( 372) = ( 0.3333333 0.7324546 0.3662282), wk = 0.0030864 k( 373) = ( 0.3333333 0.7324546 0.4883042), wk = 0.0030864 k( 374) = ( 0.3333333 0.7324546 0.8545324), wk = 0.0030864 k( 375) = ( 0.3333333 0.7324546 -0.1220761), wk = 0.0030864 k( 376) = ( 0.3333333 0.7324546 0.0000000), wk = 0.0015432 k( 377) = ( 0.3333333 0.8429736 0.4120067), wk = 0.0015432 k( 378) = ( 0.3333333 0.8429736 0.5340827), wk = 0.0015432 k( 379) = ( 0.3333333 0.8429736 0.6561588), wk = 0.0015432 k( 380) = ( 0.3333333 0.8429736 0.7782348), wk = 0.0015432 k( 381) = ( 0.3333333 0.8429736 0.9003109), wk = 0.0015432 k( 382) = ( 0.3333333 0.8429736 -0.0762975), wk = 0.0015432 k( 383) = ( 0.3333333 0.8429736 0.0457785), wk = 0.0015432 k( 384) = ( 0.3333333 0.8429736 0.1678546), wk = 0.0015432 k( 385) = ( 0.3333333 0.8429736 0.2899306), wk = 0.0015432 k( 386) = ( 0.3333333 -0.3727348 -0.0915570), wk = 0.0015432 k( 387) = ( 0.3333333 -0.3727348 0.0305190), wk = 0.0015432 k( 388) = ( 0.3333333 -0.3727348 0.1525951), wk = 0.0015432 k( 389) = ( 0.3333333 -0.3727348 0.2746711), wk = 0.0015432 k( 390) = ( 0.3333333 -0.3727348 0.3967472), wk = 0.0015432 k( 391) = ( 0.3333333 -0.3727348 -0.5798613), wk = 0.0015432 k( 392) = ( 0.3333333 -0.3727348 -0.4577852), wk = 0.0015432 k( 393) = ( 0.3333333 -0.3727348 -0.3357091), wk = 0.0015432 k( 394) = ( 0.3333333 -0.3727348 -0.2136331), wk = 0.0015432 k( 395) = ( 0.3333333 -0.2622159 -0.0457785), wk = 0.0015432 k( 396) = ( 0.3333333 -0.2622159 0.0762975), wk = 0.0015432 k( 397) = ( 0.3333333 -0.2622159 0.1983736), wk = 0.0015432 k( 398) = ( 0.3333333 -0.2622159 0.3204496), wk = 0.0015432 k( 399) = ( 0.3333333 -0.2622159 0.4425257), wk = 0.0015432 k( 400) = ( 0.3333333 -0.2622159 -0.5340827), wk = 0.0015432 k( 401) = ( 0.3333333 -0.2622159 -0.4120067), wk = 0.0015432 k( 402) = ( 0.3333333 -0.2622159 -0.2899306), wk = 0.0015432 k( 403) = ( 0.3333333 -0.2622159 -0.1678546), wk = 0.0015432 k( 404) = ( 0.3333333 -0.1516969 -0.0000000), wk = 0.0015432 k( 405) = ( 0.3333333 -0.1516969 0.1220761), wk = 0.0030864 k( 406) = ( 0.3333333 -0.1516969 0.2441521), wk = 0.0030864 k( 407) = ( 0.3333333 -0.1516969 0.3662282), wk = 0.0030864 k( 408) = ( 0.3333333 -0.1516969 0.4883042), wk = 0.0030864 k( 409) = ( 0.3333333 -0.0411780 0.0457785), wk = 0.0015432 k( 410) = ( 0.3333333 -0.0411780 0.1678546), wk = 0.0015432 k( 411) = ( 0.3333333 -0.0411780 0.2899306), wk = 0.0015432 k( 412) = ( 0.3333333 -0.0411780 0.4120067), wk = 0.0015432 k( 413) = ( 0.3333333 -0.0411780 0.5340827), wk = 0.0015432 k( 414) = ( 0.3333333 -0.0411780 -0.4425257), wk = 0.0015432 k( 415) = ( 0.3333333 -0.0411780 -0.3204496), wk = 0.0015432 k( 416) = ( 0.3333333 -0.0411780 -0.1983736), wk = 0.0015432 k( 417) = ( 0.3333333 -0.0411780 -0.0762975), wk = 0.0015432 k( 418) = ( 0.3333333 0.0693410 0.0915570), wk = 0.0015432 k( 419) = ( 0.3333333 0.0693410 0.2136331), wk = 0.0015432 k( 420) = ( 0.3333333 0.0693410 0.3357091), wk = 0.0015432 k( 421) = ( 0.3333333 0.0693410 0.4577852), wk = 0.0015432 k( 422) = ( 0.3333333 0.0693410 0.5798613), wk = 0.0015432 k( 423) = ( 0.3333333 0.0693410 -0.3967472), wk = 0.0015432 k( 424) = ( 0.3333333 0.0693410 -0.2746711), wk = 0.0015432 k( 425) = ( 0.3333333 0.0693410 -0.1525951), wk = 0.0015432 k( 426) = ( 0.3333333 0.0693410 -0.0305190), wk = 0.0015432 k( 427) = ( 0.3333333 0.1798599 0.1373356), wk = 0.0015432 k( 428) = ( 0.3333333 0.1798599 0.2594116), wk = 0.0015432 k( 429) = ( 0.3333333 0.1798599 0.3814877), wk = 0.0015432 k( 430) = ( 0.3333333 0.1798599 0.5035637), wk = 0.0015432 k( 431) = ( 0.3333333 0.1798599 0.6256398), wk = 0.0015432 k( 432) = ( 0.3333333 0.1798599 -0.3509687), wk = 0.0015432 k( 433) = ( 0.3333333 0.1798599 -0.2288926), wk = 0.0015432 k( 434) = ( 0.3333333 0.1798599 -0.1068165), wk = 0.0015432 k( 435) = ( 0.3333333 0.1798599 0.0152595), wk = 0.0015432 k( 436) = ( 0.4166667 0.3629736 0.2288926), wk = 0.0015432 k( 437) = ( 0.4166667 0.3629736 0.3509687), wk = 0.0015432 k( 438) = ( 0.4166667 0.3629736 0.4730447), wk = 0.0015432 k( 439) = ( 0.4166667 0.3629736 0.5951208), wk = 0.0015432 k( 440) = ( 0.4166667 0.3629736 0.7171968), wk = 0.0015432 k( 441) = ( 0.4166667 0.3629736 -0.2594116), wk = 0.0015432 k( 442) = ( 0.4166667 0.3629736 -0.1373356), wk = 0.0015432 k( 443) = ( 0.4166667 0.3629736 -0.0152595), wk = 0.0015432 k( 444) = ( 0.4166667 0.3629736 0.1068165), wk = 0.0015432 k( 445) = ( 0.4166667 0.4734925 0.2746711), wk = 0.0015432 k( 446) = ( 0.4166667 0.4734925 0.3967472), wk = 0.0015432 k( 447) = ( 0.4166667 0.4734925 0.5188232), wk = 0.0015432 k( 448) = ( 0.4166667 0.4734925 0.6408993), wk = 0.0015432 k( 449) = ( 0.4166667 0.4734925 0.7629753), wk = 0.0015432 k( 450) = ( 0.4166667 0.4734925 -0.2136331), wk = 0.0015432 k( 451) = ( 0.4166667 0.4734925 -0.0915570), wk = 0.0015432 k( 452) = ( 0.4166667 0.4734925 0.0305190), wk = 0.0015432 k( 453) = ( 0.4166667 0.4734925 0.1525951), wk = 0.0015432 k( 454) = ( 0.4166667 0.5840115 0.3204496), wk = 0.0015432 k( 455) = ( 0.4166667 0.5840115 0.4425257), wk = 0.0015432 k( 456) = ( 0.4166667 0.5840115 0.5646017), wk = 0.0015432 k( 457) = ( 0.4166667 0.5840115 0.6866778), wk = 0.0015432 k( 458) = ( 0.4166667 0.5840115 0.8087539), wk = 0.0015432 k( 459) = ( 0.4166667 0.5840115 -0.1678546), wk = 0.0015432 k( 460) = ( 0.4166667 0.5840115 -0.0457785), wk = 0.0015432 k( 461) = ( 0.4166667 0.5840115 0.0762975), wk = 0.0015432 k( 462) = ( 0.4166667 0.5840115 0.1983736), wk = 0.0015432 k( 463) = ( 0.4166667 0.6945304 0.3662282), wk = 0.0030864 k( 464) = ( 0.4166667 0.6945304 0.4883042), wk = 0.0030864 k( 465) = ( 0.4166667 0.6945304 0.8545324), wk = 0.0030864 k( 466) = ( 0.4166667 0.6945304 -0.1220761), wk = 0.0030864 k( 467) = ( 0.4166667 0.6945304 0.0000000), wk = 0.0015432 k( 468) = ( 0.4166667 0.8050494 0.4120067), wk = 0.0015432 k( 469) = ( 0.4166667 0.8050494 0.5340827), wk = 0.0015432 k( 470) = ( 0.4166667 0.8050494 0.6561588), wk = 0.0015432 k( 471) = ( 0.4166667 0.8050494 0.7782348), wk = 0.0015432 k( 472) = ( 0.4166667 0.8050494 0.9003109), wk = 0.0015432 k( 473) = ( 0.4166667 0.8050494 -0.0762975), wk = 0.0015432 k( 474) = ( 0.4166667 0.8050494 0.0457785), wk = 0.0015432 k( 475) = ( 0.4166667 0.8050494 0.1678546), wk = 0.0015432 k( 476) = ( 0.4166667 0.8050494 0.2899306), wk = 0.0015432 k( 477) = ( 0.4166667 0.9155683 0.4577852), wk = 0.0015432 k( 478) = ( 0.4166667 0.9155683 0.5798613), wk = 0.0015432 k( 479) = ( 0.4166667 0.9155683 0.7019373), wk = 0.0015432 k( 480) = ( 0.4166667 0.9155683 0.8240134), wk = 0.0015432 k( 481) = ( 0.4166667 0.9155683 0.9460894), wk = 0.0015432 k( 482) = ( 0.4166667 0.9155683 -0.0305190), wk = 0.0015432 k( 483) = ( 0.4166667 0.9155683 0.0915570), wk = 0.0015432 k( 484) = ( 0.4166667 0.9155683 0.2136331), wk = 0.0015432 k( 485) = ( 0.4166667 0.9155683 0.3357091), wk = 0.0015432 k( 486) = ( 0.4166667 -0.3001401 -0.0457785), wk = 0.0015432 k( 487) = ( 0.4166667 -0.3001401 0.0762975), wk = 0.0015432 k( 488) = ( 0.4166667 -0.3001401 0.1983736), wk = 0.0015432 k( 489) = ( 0.4166667 -0.3001401 0.3204496), wk = 0.0015432 k( 490) = ( 0.4166667 -0.3001401 0.4425257), wk = 0.0015432 k( 491) = ( 0.4166667 -0.3001401 -0.5340827), wk = 0.0015432 k( 492) = ( 0.4166667 -0.3001401 -0.4120067), wk = 0.0015432 k( 493) = ( 0.4166667 -0.3001401 -0.2899306), wk = 0.0015432 k( 494) = ( 0.4166667 -0.3001401 -0.1678546), wk = 0.0015432 k( 495) = ( 0.4166667 -0.1896211 0.0000000), wk = 0.0015432 k( 496) = ( 0.4166667 -0.1896211 0.1220761), wk = 0.0030864 k( 497) = ( 0.4166667 -0.1896211 0.2441521), wk = 0.0030864 k( 498) = ( 0.4166667 -0.1896211 0.3662282), wk = 0.0030864 k( 499) = ( 0.4166667 -0.1896211 0.4883042), wk = 0.0030864 k( 500) = ( 0.4166667 -0.0791022 0.0457785), wk = 0.0015432 k( 501) = ( 0.4166667 -0.0791022 0.1678546), wk = 0.0015432 k( 502) = ( 0.4166667 -0.0791022 0.2899306), wk = 0.0015432 k( 503) = ( 0.4166667 -0.0791022 0.4120067), wk = 0.0015432 k( 504) = ( 0.4166667 -0.0791022 0.5340827), wk = 0.0015432 k( 505) = ( 0.4166667 -0.0791022 -0.4425257), wk = 0.0015432 k( 506) = ( 0.4166667 -0.0791022 -0.3204496), wk = 0.0015432 k( 507) = ( 0.4166667 -0.0791022 -0.1983736), wk = 0.0015432 k( 508) = ( 0.4166667 -0.0791022 -0.0762975), wk = 0.0015432 k( 509) = ( 0.4166667 0.0314167 0.0915570), wk = 0.0015432 k( 510) = ( 0.4166667 0.0314167 0.2136331), wk = 0.0015432 k( 511) = ( 0.4166667 0.0314167 0.3357091), wk = 0.0015432 k( 512) = ( 0.4166667 0.0314167 0.4577852), wk = 0.0015432 k( 513) = ( 0.4166667 0.0314167 0.5798613), wk = 0.0015432 k( 514) = ( 0.4166667 0.0314167 -0.3967472), wk = 0.0015432 k( 515) = ( 0.4166667 0.0314167 -0.2746711), wk = 0.0015432 k( 516) = ( 0.4166667 0.0314167 -0.1525951), wk = 0.0015432 k( 517) = ( 0.4166667 0.0314167 -0.0305190), wk = 0.0015432 k( 518) = ( 0.4166667 0.1419357 0.1373356), wk = 0.0015432 k( 519) = ( 0.4166667 0.1419357 0.2594116), wk = 0.0015432 k( 520) = ( 0.4166667 0.1419357 0.3814877), wk = 0.0015432 k( 521) = ( 0.4166667 0.1419357 0.5035637), wk = 0.0015432 k( 522) = ( 0.4166667 0.1419357 0.6256398), wk = 0.0015432 k( 523) = ( 0.4166667 0.1419357 -0.3509687), wk = 0.0015432 k( 524) = ( 0.4166667 0.1419357 -0.2288926), wk = 0.0015432 k( 525) = ( 0.4166667 0.1419357 -0.1068165), wk = 0.0015432 k( 526) = ( 0.4166667 0.1419357 0.0152595), wk = 0.0015432 k( 527) = ( 0.4166667 0.2524546 0.1831141), wk = 0.0030864 k( 528) = ( 0.4166667 0.2524546 0.3051901), wk = 0.0030864 k( 529) = ( 0.4166667 0.2524546 0.4272662), wk = 0.0030864 k( 530) = ( 0.4166667 0.2524546 0.5493422), wk = 0.0015432 k( 531) = ( 0.4166667 0.2524546 -0.0610380), wk = 0.0030864 k( 532) = ( -0.5000000 -0.4355683 -0.2746711), wk = 0.0007716 k( 533) = ( -0.5000000 -0.4355683 -0.1525951), wk = 0.0015432 k( 534) = ( -0.5000000 -0.4355683 -0.0305190), wk = 0.0015432 k( 535) = ( -0.5000000 -0.4355683 0.0915570), wk = 0.0015432 k( 536) = ( -0.5000000 -0.4355683 0.2136331), wk = 0.0015432 k( 537) = ( -0.5000000 -0.3250493 -0.2288926), wk = 0.0015432 k( 538) = ( -0.5000000 -0.3250493 -0.1068165), wk = 0.0015432 k( 539) = ( -0.5000000 -0.3250493 0.0152595), wk = 0.0015432 k( 540) = ( -0.5000000 -0.3250493 0.1373356), wk = 0.0015432 k( 541) = ( -0.5000000 -0.3250493 0.2594116), wk = 0.0015432 k( 542) = ( -0.5000000 -0.3250493 -0.7171968), wk = 0.0015432 k( 543) = ( -0.5000000 -0.3250493 -0.5951208), wk = 0.0015432 k( 544) = ( -0.5000000 -0.3250493 -0.4730447), wk = 0.0015432 k( 545) = ( -0.5000000 -0.3250493 -0.3509687), wk = 0.0015432 k( 546) = ( -0.5000000 -0.2145304 -0.1831141), wk = 0.0030864 k( 547) = ( -0.5000000 -0.2145304 -0.0610380), wk = 0.0030864 k( 548) = ( -0.5000000 -0.2145304 0.3051901), wk = 0.0030864 k( 549) = ( -0.5000000 -0.2145304 -0.6714183), wk = 0.0030864 k( 550) = ( -0.5000000 -0.2145304 -0.5493422), wk = 0.0015432 k( 551) = ( -0.5000000 -0.1040115 -0.1373356), wk = 0.0015432 k( 552) = ( -0.5000000 -0.1040115 -0.0152595), wk = 0.0015432 k( 553) = ( -0.5000000 -0.1040115 0.1068165), wk = 0.0015432 k( 554) = ( -0.5000000 -0.1040115 0.2288926), wk = 0.0015432 k( 555) = ( -0.5000000 -0.1040115 0.3509687), wk = 0.0015432 k( 556) = ( -0.5000000 -0.1040115 -0.6256398), wk = 0.0015432 k( 557) = ( -0.5000000 -0.1040115 -0.5035637), wk = 0.0015432 k( 558) = ( -0.5000000 -0.1040115 -0.3814877), wk = 0.0015432 k( 559) = ( -0.5000000 -0.1040115 -0.2594116), wk = 0.0015432 k( 560) = ( -0.5000000 0.0065075 -0.0915570), wk = 0.0015432 k( 561) = ( -0.5000000 0.0065075 0.0305190), wk = 0.0015432 k( 562) = ( -0.5000000 0.0065075 0.1525951), wk = 0.0015432 k( 563) = ( -0.5000000 0.0065075 0.2746711), wk = 0.0015432 k( 564) = ( -0.5000000 0.0065075 0.3967472), wk = 0.0015432 k( 565) = ( -0.5000000 0.0065075 -0.5798613), wk = 0.0015432 k( 566) = ( -0.5000000 0.0065075 -0.4577852), wk = 0.0015432 k( 567) = ( -0.5000000 0.0065075 -0.3357091), wk = 0.0015432 k( 568) = ( -0.5000000 0.0065075 -0.2136331), wk = 0.0015432 k( 569) = ( -0.5000000 0.1170264 -0.0457785), wk = 0.0015432 k( 570) = ( -0.5000000 0.1170264 0.0762975), wk = 0.0015432 k( 571) = ( -0.5000000 0.1170264 0.1983736), wk = 0.0015432 k( 572) = ( -0.5000000 0.1170264 0.3204496), wk = 0.0015432 k( 573) = ( -0.5000000 0.1170264 0.4425257), wk = 0.0015432 k( 574) = ( -0.5000000 0.1170264 -0.5340827), wk = 0.0015432 k( 575) = ( -0.5000000 0.1170264 -0.4120067), wk = 0.0015432 k( 576) = ( -0.5000000 0.1170264 -0.2899306), wk = 0.0015432 k( 577) = ( -0.5000000 0.1170264 -0.1678546), wk = 0.0015432 k( 578) = ( -0.5000000 -1.0986820 -0.5493422), wk = 0.0007716 k( 579) = ( -0.5000000 -1.0986820 -0.4272662), wk = 0.0015432 k( 580) = ( -0.5000000 -1.0986820 -0.3051901), wk = 0.0015432 k( 581) = ( -0.5000000 -1.0986820 -0.1831141), wk = 0.0015432 k( 582) = ( -0.5000000 -1.0986820 -0.0610380), wk = 0.0015432 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007716 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0015432 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0015432 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0015432 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0015432 k( 6) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0015432 k( 7) = ( 0.0000000 0.0833333 0.1111111), wk = 0.0015432 k( 8) = ( 0.0000000 0.0833333 0.2222222), wk = 0.0015432 k( 9) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0015432 k( 10) = ( 0.0000000 0.0833333 0.4444444), wk = 0.0015432 k( 11) = ( 0.0000000 0.0833333 -0.4444444), wk = 0.0015432 k( 12) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0015432 k( 13) = ( 0.0000000 0.0833333 -0.2222222), wk = 0.0015432 k( 14) = ( 0.0000000 0.0833333 -0.1111111), wk = 0.0015432 k( 15) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0015432 k( 16) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0015432 k( 17) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0015432 k( 18) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0015432 k( 19) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0015432 k( 20) = ( 0.0000000 0.1666667 -0.4444444), wk = 0.0015432 k( 21) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0015432 k( 22) = ( 0.0000000 0.1666667 -0.2222222), wk = 0.0015432 k( 23) = ( 0.0000000 0.1666667 -0.1111111), wk = 0.0015432 k( 24) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0015432 k( 25) = ( 0.0000000 0.2500000 0.1111111), wk = 0.0015432 k( 26) = ( 0.0000000 0.2500000 0.2222222), wk = 0.0015432 k( 27) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0015432 k( 28) = ( 0.0000000 0.2500000 0.4444444), wk = 0.0015432 k( 29) = ( 0.0000000 0.2500000 -0.4444444), wk = 0.0015432 k( 30) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0015432 k( 31) = ( 0.0000000 0.2500000 -0.2222222), wk = 0.0015432 k( 32) = ( 0.0000000 0.2500000 -0.1111111), wk = 0.0015432 k( 33) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0030864 k( 34) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0030864 k( 35) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0030864 k( 36) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0015432 k( 37) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0030864 k( 38) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0015432 k( 39) = ( 0.0000000 0.4166667 0.1111111), wk = 0.0015432 k( 40) = ( 0.0000000 0.4166667 0.2222222), wk = 0.0015432 k( 41) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0015432 k( 42) = ( 0.0000000 0.4166667 0.4444444), wk = 0.0015432 k( 43) = ( 0.0000000 0.4166667 -0.4444444), wk = 0.0015432 k( 44) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0015432 k( 45) = ( 0.0000000 0.4166667 -0.2222222), wk = 0.0015432 k( 46) = ( 0.0000000 0.4166667 -0.1111111), wk = 0.0015432 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0007716 k( 48) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0015432 k( 49) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0015432 k( 50) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0015432 k( 51) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0015432 k( 52) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0015432 k( 53) = ( 0.0833333 -0.0000000 0.1111111), wk = 0.0015432 k( 54) = ( 0.0833333 -0.0000000 0.2222222), wk = 0.0015432 k( 55) = ( 0.0833333 -0.0000000 0.3333333), wk = 0.0015432 k( 56) = ( 0.0833333 -0.0000000 0.4444444), wk = 0.0015432 k( 57) = ( 0.0833333 -0.0000000 -0.4444444), wk = 0.0015432 k( 58) = ( 0.0833333 -0.0000000 -0.3333333), wk = 0.0015432 k( 59) = ( 0.0833333 -0.0000000 -0.2222222), wk = 0.0015432 k( 60) = ( 0.0833333 -0.0000000 -0.1111111), wk = 0.0015432 k( 61) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0015432 k( 62) = ( 0.0833333 0.0833333 0.1111111), wk = 0.0015432 k( 63) = ( 0.0833333 0.0833333 0.2222222), wk = 0.0015432 k( 64) = ( 0.0833333 0.0833333 0.3333333), wk = 0.0015432 k( 65) = ( 0.0833333 0.0833333 0.4444444), wk = 0.0015432 k( 66) = ( 0.0833333 0.0833333 -0.4444444), wk = 0.0015432 k( 67) = ( 0.0833333 0.0833333 -0.3333333), wk = 0.0015432 k( 68) = ( 0.0833333 0.0833333 -0.2222222), wk = 0.0015432 k( 69) = ( 0.0833333 0.0833333 -0.1111111), wk = 0.0015432 k( 70) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0015432 k( 71) = ( 0.0833333 0.1666667 0.1111111), wk = 0.0015432 k( 72) = ( 0.0833333 0.1666667 0.2222222), wk = 0.0015432 k( 73) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0015432 k( 74) = ( 0.0833333 0.1666667 0.4444444), wk = 0.0015432 k( 75) = ( 0.0833333 0.1666667 -0.4444444), wk = 0.0015432 k( 76) = ( 0.0833333 0.1666667 -0.3333333), wk = 0.0015432 k( 77) = ( 0.0833333 0.1666667 -0.2222222), wk = 0.0015432 k( 78) = ( 0.0833333 0.1666667 -0.1111111), wk = 0.0015432 k( 79) = ( 0.0833333 0.2500000 -0.0000000), wk = 0.0030864 k( 80) = ( 0.0833333 0.2500000 0.1111111), wk = 0.0030864 k( 81) = ( 0.0833333 0.2500000 0.2222222), wk = 0.0030864 k( 82) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0015432 k( 83) = ( 0.0833333 0.2500000 -0.2222222), wk = 0.0030864 k( 84) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0015432 k( 85) = ( 0.0833333 0.3333333 0.1111111), wk = 0.0015432 k( 86) = ( 0.0833333 0.3333333 0.2222222), wk = 0.0015432 k( 87) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0015432 k( 88) = ( 0.0833333 0.3333333 0.4444444), wk = 0.0015432 k( 89) = ( 0.0833333 0.3333333 -0.4444444), wk = 0.0015432 k( 90) = ( 0.0833333 0.3333333 -0.3333333), wk = 0.0015432 k( 91) = ( 0.0833333 0.3333333 -0.2222222), wk = 0.0015432 k( 92) = ( 0.0833333 0.3333333 -0.1111111), wk = 0.0015432 k( 93) = ( 0.0833333 0.4166667 -0.0000000), wk = 0.0015432 k( 94) = ( 0.0833333 0.4166667 0.1111111), wk = 0.0015432 k( 95) = ( 0.0833333 0.4166667 0.2222222), wk = 0.0015432 k( 96) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0015432 k( 97) = ( 0.0833333 0.4166667 0.4444444), wk = 0.0015432 k( 98) = ( 0.0833333 0.4166667 -0.4444444), wk = 0.0015432 k( 99) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0015432 k( 100) = ( 0.0833333 0.4166667 -0.2222222), wk = 0.0015432 k( 101) = ( 0.0833333 0.4166667 -0.1111111), wk = 0.0015432 k( 102) = ( 0.0833333 -0.5000000 -0.0000000), wk = 0.0015432 k( 103) = ( 0.0833333 -0.5000000 0.1111111), wk = 0.0015432 k( 104) = ( 0.0833333 -0.5000000 0.2222222), wk = 0.0015432 k( 105) = ( 0.0833333 -0.5000000 0.3333333), wk = 0.0015432 k( 106) = ( 0.0833333 -0.5000000 0.4444444), wk = 0.0015432 k( 107) = ( 0.0833333 -0.5000000 -0.4444444), wk = 0.0015432 k( 108) = ( 0.0833333 -0.5000000 -0.3333333), wk = 0.0015432 k( 109) = ( 0.0833333 -0.5000000 -0.2222222), wk = 0.0015432 k( 110) = ( 0.0833333 -0.5000000 -0.1111111), wk = 0.0015432 k( 111) = ( 0.0833333 -0.4166667 -0.0000000), wk = 0.0030864 k( 112) = ( 0.0833333 -0.4166667 0.1111111), wk = 0.0030864 k( 113) = ( 0.0833333 -0.4166667 0.4444444), wk = 0.0030864 k( 114) = ( 0.0833333 -0.4166667 -0.4444444), wk = 0.0030864 k( 115) = ( 0.0833333 -0.4166667 -0.3333333), wk = 0.0015432 k( 116) = ( 0.0833333 -0.3333333 -0.0000000), wk = 0.0015432 k( 117) = ( 0.0833333 -0.3333333 0.1111111), wk = 0.0015432 k( 118) = ( 0.0833333 -0.3333333 0.2222222), wk = 0.0015432 k( 119) = ( 0.0833333 -0.3333333 0.3333333), wk = 0.0015432 k( 120) = ( 0.0833333 -0.3333333 0.4444444), wk = 0.0015432 k( 121) = ( 0.0833333 -0.3333333 -0.4444444), wk = 0.0015432 k( 122) = ( 0.0833333 -0.3333333 -0.3333333), wk = 0.0015432 k( 123) = ( 0.0833333 -0.3333333 -0.2222222), wk = 0.0015432 k( 124) = ( 0.0833333 -0.3333333 -0.1111111), wk = 0.0015432 k( 125) = ( 0.0833333 -0.2500000 -0.0000000), wk = 0.0015432 k( 126) = ( 0.0833333 -0.2500000 0.1111111), wk = 0.0015432 k( 127) = ( 0.0833333 -0.2500000 0.2222222), wk = 0.0015432 k( 128) = ( 0.0833333 -0.2500000 0.3333333), wk = 0.0015432 k( 129) = ( 0.0833333 -0.2500000 0.4444444), wk = 0.0015432 k( 130) = ( 0.0833333 -0.2500000 -0.4444444), wk = 0.0015432 k( 131) = ( 0.0833333 -0.2500000 -0.3333333), wk = 0.0015432 k( 132) = ( 0.0833333 -0.2500000 -0.2222222), wk = 0.0015432 k( 133) = ( 0.0833333 -0.2500000 -0.1111111), wk = 0.0015432 k( 134) = ( 0.0833333 -0.1666667 -0.0000000), wk = 0.0015432 k( 135) = ( 0.0833333 -0.1666667 0.1111111), wk = 0.0015432 k( 136) = ( 0.0833333 -0.1666667 0.2222222), wk = 0.0015432 k( 137) = ( 0.0833333 -0.1666667 0.3333333), wk = 0.0015432 k( 138) = ( 0.0833333 -0.1666667 0.4444444), wk = 0.0015432 k( 139) = ( 0.0833333 -0.1666667 -0.4444444), wk = 0.0015432 k( 140) = ( 0.0833333 -0.1666667 -0.3333333), wk = 0.0015432 k( 141) = ( 0.0833333 -0.1666667 -0.2222222), wk = 0.0015432 k( 142) = ( 0.0833333 -0.1666667 -0.1111111), wk = 0.0015432 k( 143) = ( 0.0833333 -0.0833333 -0.0000000), wk = 0.0015432 k( 144) = ( 0.0833333 -0.0833333 0.1111111), wk = 0.0030864 k( 145) = ( 0.0833333 -0.0833333 0.2222222), wk = 0.0030864 k( 146) = ( 0.0833333 -0.0833333 0.3333333), wk = 0.0030864 k( 147) = ( 0.0833333 -0.0833333 0.4444444), wk = 0.0030864 k( 148) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0015432 k( 149) = ( 0.1666667 -0.0000000 0.1111111), wk = 0.0015432 k( 150) = ( 0.1666667 -0.0000000 0.2222222), wk = 0.0015432 k( 151) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0015432 k( 152) = ( 0.1666667 -0.0000000 0.4444444), wk = 0.0015432 k( 153) = ( 0.1666667 -0.0000000 -0.4444444), wk = 0.0015432 k( 154) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0015432 k( 155) = ( 0.1666667 -0.0000000 -0.2222222), wk = 0.0015432 k( 156) = ( 0.1666667 -0.0000000 -0.1111111), wk = 0.0015432 k( 157) = ( 0.1666667 0.0833333 0.0000000), wk = 0.0015432 k( 158) = ( 0.1666667 0.0833333 0.1111111), wk = 0.0015432 k( 159) = ( 0.1666667 0.0833333 0.2222222), wk = 0.0015432 k( 160) = ( 0.1666667 0.0833333 0.3333333), wk = 0.0015432 k( 161) = ( 0.1666667 0.0833333 0.4444444), wk = 0.0015432 k( 162) = ( 0.1666667 0.0833333 -0.4444444), wk = 0.0015432 k( 163) = ( 0.1666667 0.0833333 -0.3333333), wk = 0.0015432 k( 164) = ( 0.1666667 0.0833333 -0.2222222), wk = 0.0015432 k( 165) = ( 0.1666667 0.0833333 -0.1111111), wk = 0.0015432 k( 166) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030864 k( 167) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0030864 k( 168) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0030864 k( 169) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0015432 k( 170) = ( 0.1666667 0.1666667 -0.2222222), wk = 0.0030864 k( 171) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0015432 k( 172) = ( 0.1666667 0.2500000 0.1111111), wk = 0.0015432 k( 173) = ( 0.1666667 0.2500000 0.2222222), wk = 0.0015432 k( 174) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0015432 k( 175) = ( 0.1666667 0.2500000 0.4444444), wk = 0.0015432 k( 176) = ( 0.1666667 0.2500000 -0.4444444), wk = 0.0015432 k( 177) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0015432 k( 178) = ( 0.1666667 0.2500000 -0.2222222), wk = 0.0015432 k( 179) = ( 0.1666667 0.2500000 -0.1111111), wk = 0.0015432 k( 180) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0015432 k( 181) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0015432 k( 182) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0015432 k( 183) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0015432 k( 184) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0015432 k( 185) = ( 0.1666667 0.3333333 -0.4444444), wk = 0.0015432 k( 186) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0015432 k( 187) = ( 0.1666667 0.3333333 -0.2222222), wk = 0.0015432 k( 188) = ( 0.1666667 0.3333333 -0.1111111), wk = 0.0015432 k( 189) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0015432 k( 190) = ( 0.1666667 0.4166667 0.1111111), wk = 0.0015432 k( 191) = ( 0.1666667 0.4166667 0.2222222), wk = 0.0015432 k( 192) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0015432 k( 193) = ( 0.1666667 0.4166667 0.4444444), wk = 0.0015432 k( 194) = ( 0.1666667 0.4166667 -0.4444444), wk = 0.0015432 k( 195) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0015432 k( 196) = ( 0.1666667 0.4166667 -0.2222222), wk = 0.0015432 k( 197) = ( 0.1666667 0.4166667 -0.1111111), wk = 0.0015432 k( 198) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0030864 k( 199) = ( 0.1666667 -0.5000000 0.1111111), wk = 0.0030864 k( 200) = ( 0.1666667 -0.5000000 0.4444444), wk = 0.0030864 k( 201) = ( 0.1666667 -0.5000000 -0.4444444), wk = 0.0030864 k( 202) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0015432 k( 203) = ( 0.1666667 -0.4166667 0.0000000), wk = 0.0015432 k( 204) = ( 0.1666667 -0.4166667 0.1111111), wk = 0.0015432 k( 205) = ( 0.1666667 -0.4166667 0.2222222), wk = 0.0015432 k( 206) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0015432 k( 207) = ( 0.1666667 -0.4166667 0.4444444), wk = 0.0015432 k( 208) = ( 0.1666667 -0.4166667 -0.4444444), wk = 0.0015432 k( 209) = ( 0.1666667 -0.4166667 -0.3333333), wk = 0.0015432 k( 210) = ( 0.1666667 -0.4166667 -0.2222222), wk = 0.0015432 k( 211) = ( 0.1666667 -0.4166667 -0.1111111), wk = 0.0015432 k( 212) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0015432 k( 213) = ( 0.1666667 -0.3333333 0.1111111), wk = 0.0015432 k( 214) = ( 0.1666667 -0.3333333 0.2222222), wk = 0.0015432 k( 215) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0015432 k( 216) = ( 0.1666667 -0.3333333 0.4444444), wk = 0.0015432 k( 217) = ( 0.1666667 -0.3333333 -0.4444444), wk = 0.0015432 k( 218) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0015432 k( 219) = ( 0.1666667 -0.3333333 -0.2222222), wk = 0.0015432 k( 220) = ( 0.1666667 -0.3333333 -0.1111111), wk = 0.0015432 k( 221) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0015432 k( 222) = ( 0.1666667 -0.2500000 0.1111111), wk = 0.0015432 k( 223) = ( 0.1666667 -0.2500000 0.2222222), wk = 0.0015432 k( 224) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0015432 k( 225) = ( 0.1666667 -0.2500000 0.4444444), wk = 0.0015432 k( 226) = ( 0.1666667 -0.2500000 -0.4444444), wk = 0.0015432 k( 227) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0015432 k( 228) = ( 0.1666667 -0.2500000 -0.2222222), wk = 0.0015432 k( 229) = ( 0.1666667 -0.2500000 -0.1111111), wk = 0.0015432 k( 230) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0015432 k( 231) = ( 0.1666667 -0.1666667 0.1111111), wk = 0.0030864 k( 232) = ( 0.1666667 -0.1666667 0.2222222), wk = 0.0030864 k( 233) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0030864 k( 234) = ( 0.1666667 -0.1666667 0.4444444), wk = 0.0030864 k( 235) = ( 0.1666667 -0.0833333 -0.0000000), wk = 0.0015432 k( 236) = ( 0.1666667 -0.0833333 0.1111111), wk = 0.0015432 k( 237) = ( 0.1666667 -0.0833333 0.2222222), wk = 0.0015432 k( 238) = ( 0.1666667 -0.0833333 0.3333333), wk = 0.0015432 k( 239) = ( 0.1666667 -0.0833333 0.4444444), wk = 0.0015432 k( 240) = ( 0.1666667 -0.0833333 -0.4444444), wk = 0.0015432 k( 241) = ( 0.1666667 -0.0833333 -0.3333333), wk = 0.0015432 k( 242) = ( 0.1666667 -0.0833333 -0.2222222), wk = 0.0015432 k( 243) = ( 0.1666667 -0.0833333 -0.1111111), wk = 0.0015432 k( 244) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0015432 k( 245) = ( 0.2500000 0.0000000 0.1111111), wk = 0.0015432 k( 246) = ( 0.2500000 0.0000000 0.2222222), wk = 0.0015432 k( 247) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0015432 k( 248) = ( 0.2500000 0.0000000 0.4444444), wk = 0.0015432 k( 249) = ( 0.2500000 0.0000000 -0.4444444), wk = 0.0015432 k( 250) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0015432 k( 251) = ( 0.2500000 0.0000000 -0.2222222), wk = 0.0015432 k( 252) = ( 0.2500000 0.0000000 -0.1111111), wk = 0.0015432 k( 253) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0030864 k( 254) = ( 0.2500000 0.0833333 0.1111111), wk = 0.0030864 k( 255) = ( 0.2500000 0.0833333 0.2222222), wk = 0.0030864 k( 256) = ( 0.2500000 0.0833333 0.3333333), wk = 0.0015432 k( 257) = ( 0.2500000 0.0833333 -0.2222222), wk = 0.0030864 k( 258) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0015432 k( 259) = ( 0.2500000 0.1666667 0.1111111), wk = 0.0015432 k( 260) = ( 0.2500000 0.1666667 0.2222222), wk = 0.0015432 k( 261) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0015432 k( 262) = ( 0.2500000 0.1666667 0.4444444), wk = 0.0015432 k( 263) = ( 0.2500000 0.1666667 -0.4444444), wk = 0.0015432 k( 264) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0015432 k( 265) = ( 0.2500000 0.1666667 -0.2222222), wk = 0.0015432 k( 266) = ( 0.2500000 0.1666667 -0.1111111), wk = 0.0015432 k( 267) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0015432 k( 268) = ( 0.2500000 0.2500000 0.1111111), wk = 0.0015432 k( 269) = ( 0.2500000 0.2500000 0.2222222), wk = 0.0015432 k( 270) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0015432 k( 271) = ( 0.2500000 0.2500000 0.4444444), wk = 0.0015432 k( 272) = ( 0.2500000 0.2500000 -0.4444444), wk = 0.0015432 k( 273) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0015432 k( 274) = ( 0.2500000 0.2500000 -0.2222222), wk = 0.0015432 k( 275) = ( 0.2500000 0.2500000 -0.1111111), wk = 0.0015432 k( 276) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0015432 k( 277) = ( 0.2500000 0.3333333 0.1111111), wk = 0.0015432 k( 278) = ( 0.2500000 0.3333333 0.2222222), wk = 0.0015432 k( 279) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0015432 k( 280) = ( 0.2500000 0.3333333 0.4444444), wk = 0.0015432 k( 281) = ( 0.2500000 0.3333333 -0.4444444), wk = 0.0015432 k( 282) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0015432 k( 283) = ( 0.2500000 0.3333333 -0.2222222), wk = 0.0015432 k( 284) = ( 0.2500000 0.3333333 -0.1111111), wk = 0.0015432 k( 285) = ( 0.2500000 0.4166667 0.0000000), wk = 0.0030864 k( 286) = ( 0.2500000 0.4166667 0.1111111), wk = 0.0030864 k( 287) = ( 0.2500000 0.4166667 0.4444444), wk = 0.0030864 k( 288) = ( 0.2500000 0.4166667 -0.4444444), wk = 0.0030864 k( 289) = ( 0.2500000 0.4166667 -0.3333333), wk = 0.0015432 k( 290) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0015432 k( 291) = ( 0.2500000 -0.5000000 0.1111111), wk = 0.0015432 k( 292) = ( 0.2500000 -0.5000000 0.2222222), wk = 0.0015432 k( 293) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0015432 k( 294) = ( 0.2500000 -0.5000000 0.4444444), wk = 0.0015432 k( 295) = ( 0.2500000 -0.5000000 -0.4444444), wk = 0.0015432 k( 296) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0015432 k( 297) = ( 0.2500000 -0.5000000 -0.2222222), wk = 0.0015432 k( 298) = ( 0.2500000 -0.5000000 -0.1111111), wk = 0.0015432 k( 299) = ( 0.2500000 -0.4166667 -0.0000000), wk = 0.0015432 k( 300) = ( 0.2500000 -0.4166667 0.1111111), wk = 0.0015432 k( 301) = ( 0.2500000 -0.4166667 0.2222222), wk = 0.0015432 k( 302) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0015432 k( 303) = ( 0.2500000 -0.4166667 0.4444444), wk = 0.0015432 k( 304) = ( 0.2500000 -0.4166667 -0.4444444), wk = 0.0015432 k( 305) = ( 0.2500000 -0.4166667 -0.3333333), wk = 0.0015432 k( 306) = ( 0.2500000 -0.4166667 -0.2222222), wk = 0.0015432 k( 307) = ( 0.2500000 -0.4166667 -0.1111111), wk = 0.0015432 k( 308) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0015432 k( 309) = ( 0.2500000 -0.3333333 0.1111111), wk = 0.0015432 k( 310) = ( 0.2500000 -0.3333333 0.2222222), wk = 0.0015432 k( 311) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0015432 k( 312) = ( 0.2500000 -0.3333333 0.4444444), wk = 0.0015432 k( 313) = ( 0.2500000 -0.3333333 -0.4444444), wk = 0.0015432 k( 314) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0015432 k( 315) = ( 0.2500000 -0.3333333 -0.2222222), wk = 0.0015432 k( 316) = ( 0.2500000 -0.3333333 -0.1111111), wk = 0.0015432 k( 317) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0015432 k( 318) = ( 0.2500000 -0.2500000 0.1111111), wk = 0.0030864 k( 319) = ( 0.2500000 -0.2500000 0.2222222), wk = 0.0030864 k( 320) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0030864 k( 321) = ( 0.2500000 -0.2500000 0.4444444), wk = 0.0030864 k( 322) = ( 0.2500000 -0.1666667 -0.0000000), wk = 0.0015432 k( 323) = ( 0.2500000 -0.1666667 0.1111111), wk = 0.0015432 k( 324) = ( 0.2500000 -0.1666667 0.2222222), wk = 0.0015432 k( 325) = ( 0.2500000 -0.1666667 0.3333333), wk = 0.0015432 k( 326) = ( 0.2500000 -0.1666667 0.4444444), wk = 0.0015432 k( 327) = ( 0.2500000 -0.1666667 -0.4444444), wk = 0.0015432 k( 328) = ( 0.2500000 -0.1666667 -0.3333333), wk = 0.0015432 k( 329) = ( 0.2500000 -0.1666667 -0.2222222), wk = 0.0015432 k( 330) = ( 0.2500000 -0.1666667 -0.1111111), wk = 0.0015432 k( 331) = ( 0.2500000 -0.0833333 -0.0000000), wk = 0.0015432 k( 332) = ( 0.2500000 -0.0833333 0.1111111), wk = 0.0015432 k( 333) = ( 0.2500000 -0.0833333 0.2222222), wk = 0.0015432 k( 334) = ( 0.2500000 -0.0833333 0.3333333), wk = 0.0015432 k( 335) = ( 0.2500000 -0.0833333 0.4444444), wk = 0.0015432 k( 336) = ( 0.2500000 -0.0833333 -0.4444444), wk = 0.0015432 k( 337) = ( 0.2500000 -0.0833333 -0.3333333), wk = 0.0015432 k( 338) = ( 0.2500000 -0.0833333 -0.2222222), wk = 0.0015432 k( 339) = ( 0.2500000 -0.0833333 -0.1111111), wk = 0.0015432 k( 340) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0030864 k( 341) = ( 0.3333333 -0.0000000 0.1111111), wk = 0.0030864 k( 342) = ( 0.3333333 -0.0000000 0.2222222), wk = 0.0030864 k( 343) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0015432 k( 344) = ( 0.3333333 -0.0000000 -0.2222222), wk = 0.0030864 k( 345) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0015432 k( 346) = ( 0.3333333 0.0833333 0.1111111), wk = 0.0015432 k( 347) = ( 0.3333333 0.0833333 0.2222222), wk = 0.0015432 k( 348) = ( 0.3333333 0.0833333 0.3333333), wk = 0.0015432 k( 349) = ( 0.3333333 0.0833333 0.4444444), wk = 0.0015432 k( 350) = ( 0.3333333 0.0833333 -0.4444444), wk = 0.0015432 k( 351) = ( 0.3333333 0.0833333 -0.3333333), wk = 0.0015432 k( 352) = ( 0.3333333 0.0833333 -0.2222222), wk = 0.0015432 k( 353) = ( 0.3333333 0.0833333 -0.1111111), wk = 0.0015432 k( 354) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0015432 k( 355) = ( 0.3333333 0.1666667 0.1111111), wk = 0.0015432 k( 356) = ( 0.3333333 0.1666667 0.2222222), wk = 0.0015432 k( 357) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0015432 k( 358) = ( 0.3333333 0.1666667 0.4444444), wk = 0.0015432 k( 359) = ( 0.3333333 0.1666667 -0.4444444), wk = 0.0015432 k( 360) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0015432 k( 361) = ( 0.3333333 0.1666667 -0.2222222), wk = 0.0015432 k( 362) = ( 0.3333333 0.1666667 -0.1111111), wk = 0.0015432 k( 363) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0015432 k( 364) = ( 0.3333333 0.2500000 0.1111111), wk = 0.0015432 k( 365) = ( 0.3333333 0.2500000 0.2222222), wk = 0.0015432 k( 366) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0015432 k( 367) = ( 0.3333333 0.2500000 0.4444444), wk = 0.0015432 k( 368) = ( 0.3333333 0.2500000 -0.4444444), wk = 0.0015432 k( 369) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0015432 k( 370) = ( 0.3333333 0.2500000 -0.2222222), wk = 0.0015432 k( 371) = ( 0.3333333 0.2500000 -0.1111111), wk = 0.0015432 k( 372) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030864 k( 373) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0030864 k( 374) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0030864 k( 375) = ( 0.3333333 0.3333333 -0.4444444), wk = 0.0030864 k( 376) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0015432 k( 377) = ( 0.3333333 0.4166667 0.0000000), wk = 0.0015432 k( 378) = ( 0.3333333 0.4166667 0.1111111), wk = 0.0015432 k( 379) = ( 0.3333333 0.4166667 0.2222222), wk = 0.0015432 k( 380) = ( 0.3333333 0.4166667 0.3333333), wk = 0.0015432 k( 381) = ( 0.3333333 0.4166667 0.4444444), wk = 0.0015432 k( 382) = ( 0.3333333 0.4166667 -0.4444444), wk = 0.0015432 k( 383) = ( 0.3333333 0.4166667 -0.3333333), wk = 0.0015432 k( 384) = ( 0.3333333 0.4166667 -0.2222222), wk = 0.0015432 k( 385) = ( 0.3333333 0.4166667 -0.1111111), wk = 0.0015432 k( 386) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0015432 k( 387) = ( 0.3333333 -0.5000000 0.1111111), wk = 0.0015432 k( 388) = ( 0.3333333 -0.5000000 0.2222222), wk = 0.0015432 k( 389) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0015432 k( 390) = ( 0.3333333 -0.5000000 0.4444444), wk = 0.0015432 k( 391) = ( 0.3333333 -0.5000000 -0.4444444), wk = 0.0015432 k( 392) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0015432 k( 393) = ( 0.3333333 -0.5000000 -0.2222222), wk = 0.0015432 k( 394) = ( 0.3333333 -0.5000000 -0.1111111), wk = 0.0015432 k( 395) = ( 0.3333333 -0.4166667 0.0000000), wk = 0.0015432 k( 396) = ( 0.3333333 -0.4166667 0.1111111), wk = 0.0015432 k( 397) = ( 0.3333333 -0.4166667 0.2222222), wk = 0.0015432 k( 398) = ( 0.3333333 -0.4166667 0.3333333), wk = 0.0015432 k( 399) = ( 0.3333333 -0.4166667 0.4444444), wk = 0.0015432 k( 400) = ( 0.3333333 -0.4166667 -0.4444444), wk = 0.0015432 k( 401) = ( 0.3333333 -0.4166667 -0.3333333), wk = 0.0015432 k( 402) = ( 0.3333333 -0.4166667 -0.2222222), wk = 0.0015432 k( 403) = ( 0.3333333 -0.4166667 -0.1111111), wk = 0.0015432 k( 404) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0015432 k( 405) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0030864 k( 406) = ( 0.3333333 -0.3333333 0.2222222), wk = 0.0030864 k( 407) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0030864 k( 408) = ( 0.3333333 -0.3333333 0.4444444), wk = 0.0030864 k( 409) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0015432 k( 410) = ( 0.3333333 -0.2500000 0.1111111), wk = 0.0015432 k( 411) = ( 0.3333333 -0.2500000 0.2222222), wk = 0.0015432 k( 412) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0015432 k( 413) = ( 0.3333333 -0.2500000 0.4444444), wk = 0.0015432 k( 414) = ( 0.3333333 -0.2500000 -0.4444444), wk = 0.0015432 k( 415) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0015432 k( 416) = ( 0.3333333 -0.2500000 -0.2222222), wk = 0.0015432 k( 417) = ( 0.3333333 -0.2500000 -0.1111111), wk = 0.0015432 k( 418) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0015432 k( 419) = ( 0.3333333 -0.1666667 0.1111111), wk = 0.0015432 k( 420) = ( 0.3333333 -0.1666667 0.2222222), wk = 0.0015432 k( 421) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0015432 k( 422) = ( 0.3333333 -0.1666667 0.4444444), wk = 0.0015432 k( 423) = ( 0.3333333 -0.1666667 -0.4444444), wk = 0.0015432 k( 424) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0015432 k( 425) = ( 0.3333333 -0.1666667 -0.2222222), wk = 0.0015432 k( 426) = ( 0.3333333 -0.1666667 -0.1111111), wk = 0.0015432 k( 427) = ( 0.3333333 -0.0833333 -0.0000000), wk = 0.0015432 k( 428) = ( 0.3333333 -0.0833333 0.1111111), wk = 0.0015432 k( 429) = ( 0.3333333 -0.0833333 0.2222222), wk = 0.0015432 k( 430) = ( 0.3333333 -0.0833333 0.3333333), wk = 0.0015432 k( 431) = ( 0.3333333 -0.0833333 0.4444444), wk = 0.0015432 k( 432) = ( 0.3333333 -0.0833333 -0.4444444), wk = 0.0015432 k( 433) = ( 0.3333333 -0.0833333 -0.3333333), wk = 0.0015432 k( 434) = ( 0.3333333 -0.0833333 -0.2222222), wk = 0.0015432 k( 435) = ( 0.3333333 -0.0833333 -0.1111111), wk = 0.0015432 k( 436) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0015432 k( 437) = ( 0.4166667 0.0000000 0.1111111), wk = 0.0015432 k( 438) = ( 0.4166667 0.0000000 0.2222222), wk = 0.0015432 k( 439) = ( 0.4166667 0.0000000 0.3333333), wk = 0.0015432 k( 440) = ( 0.4166667 0.0000000 0.4444444), wk = 0.0015432 k( 441) = ( 0.4166667 0.0000000 -0.4444444), wk = 0.0015432 k( 442) = ( 0.4166667 0.0000000 -0.3333333), wk = 0.0015432 k( 443) = ( 0.4166667 0.0000000 -0.2222222), wk = 0.0015432 k( 444) = ( 0.4166667 0.0000000 -0.1111111), wk = 0.0015432 k( 445) = ( 0.4166667 0.0833333 -0.0000000), wk = 0.0015432 k( 446) = ( 0.4166667 0.0833333 0.1111111), wk = 0.0015432 k( 447) = ( 0.4166667 0.0833333 0.2222222), wk = 0.0015432 k( 448) = ( 0.4166667 0.0833333 0.3333333), wk = 0.0015432 k( 449) = ( 0.4166667 0.0833333 0.4444444), wk = 0.0015432 k( 450) = ( 0.4166667 0.0833333 -0.4444444), wk = 0.0015432 k( 451) = ( 0.4166667 0.0833333 -0.3333333), wk = 0.0015432 k( 452) = ( 0.4166667 0.0833333 -0.2222222), wk = 0.0015432 k( 453) = ( 0.4166667 0.0833333 -0.1111111), wk = 0.0015432 k( 454) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0015432 k( 455) = ( 0.4166667 0.1666667 0.1111111), wk = 0.0015432 k( 456) = ( 0.4166667 0.1666667 0.2222222), wk = 0.0015432 k( 457) = ( 0.4166667 0.1666667 0.3333333), wk = 0.0015432 k( 458) = ( 0.4166667 0.1666667 0.4444444), wk = 0.0015432 k( 459) = ( 0.4166667 0.1666667 -0.4444444), wk = 0.0015432 k( 460) = ( 0.4166667 0.1666667 -0.3333333), wk = 0.0015432 k( 461) = ( 0.4166667 0.1666667 -0.2222222), wk = 0.0015432 k( 462) = ( 0.4166667 0.1666667 -0.1111111), wk = 0.0015432 k( 463) = ( 0.4166667 0.2500000 -0.0000000), wk = 0.0030864 k( 464) = ( 0.4166667 0.2500000 0.1111111), wk = 0.0030864 k( 465) = ( 0.4166667 0.2500000 0.4444444), wk = 0.0030864 k( 466) = ( 0.4166667 0.2500000 -0.4444444), wk = 0.0030864 k( 467) = ( 0.4166667 0.2500000 -0.3333333), wk = 0.0015432 k( 468) = ( 0.4166667 0.3333333 -0.0000000), wk = 0.0015432 k( 469) = ( 0.4166667 0.3333333 0.1111111), wk = 0.0015432 k( 470) = ( 0.4166667 0.3333333 0.2222222), wk = 0.0015432 k( 471) = ( 0.4166667 0.3333333 0.3333333), wk = 0.0015432 k( 472) = ( 0.4166667 0.3333333 0.4444444), wk = 0.0015432 k( 473) = ( 0.4166667 0.3333333 -0.4444444), wk = 0.0015432 k( 474) = ( 0.4166667 0.3333333 -0.3333333), wk = 0.0015432 k( 475) = ( 0.4166667 0.3333333 -0.2222222), wk = 0.0015432 k( 476) = ( 0.4166667 0.3333333 -0.1111111), wk = 0.0015432 k( 477) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0015432 k( 478) = ( 0.4166667 0.4166667 0.1111111), wk = 0.0015432 k( 479) = ( 0.4166667 0.4166667 0.2222222), wk = 0.0015432 k( 480) = ( 0.4166667 0.4166667 0.3333333), wk = 0.0015432 k( 481) = ( 0.4166667 0.4166667 0.4444444), wk = 0.0015432 k( 482) = ( 0.4166667 0.4166667 -0.4444444), wk = 0.0015432 k( 483) = ( 0.4166667 0.4166667 -0.3333333), wk = 0.0015432 k( 484) = ( 0.4166667 0.4166667 -0.2222222), wk = 0.0015432 k( 485) = ( 0.4166667 0.4166667 -0.1111111), wk = 0.0015432 k( 486) = ( 0.4166667 -0.5000000 -0.0000000), wk = 0.0015432 k( 487) = ( 0.4166667 -0.5000000 0.1111111), wk = 0.0015432 k( 488) = ( 0.4166667 -0.5000000 0.2222222), wk = 0.0015432 k( 489) = ( 0.4166667 -0.5000000 0.3333333), wk = 0.0015432 k( 490) = ( 0.4166667 -0.5000000 0.4444444), wk = 0.0015432 k( 491) = ( 0.4166667 -0.5000000 -0.4444444), wk = 0.0015432 k( 492) = ( 0.4166667 -0.5000000 -0.3333333), wk = 0.0015432 k( 493) = ( 0.4166667 -0.5000000 -0.2222222), wk = 0.0015432 k( 494) = ( 0.4166667 -0.5000000 -0.1111111), wk = 0.0015432 k( 495) = ( 0.4166667 -0.4166667 -0.0000000), wk = 0.0015432 k( 496) = ( 0.4166667 -0.4166667 0.1111111), wk = 0.0030864 k( 497) = ( 0.4166667 -0.4166667 0.2222222), wk = 0.0030864 k( 498) = ( 0.4166667 -0.4166667 0.3333333), wk = 0.0030864 k( 499) = ( 0.4166667 -0.4166667 0.4444444), wk = 0.0030864 k( 500) = ( 0.4166667 -0.3333333 -0.0000000), wk = 0.0015432 k( 501) = ( 0.4166667 -0.3333333 0.1111111), wk = 0.0015432 k( 502) = ( 0.4166667 -0.3333333 0.2222222), wk = 0.0015432 k( 503) = ( 0.4166667 -0.3333333 0.3333333), wk = 0.0015432 k( 504) = ( 0.4166667 -0.3333333 0.4444444), wk = 0.0015432 k( 505) = ( 0.4166667 -0.3333333 -0.4444444), wk = 0.0015432 k( 506) = ( 0.4166667 -0.3333333 -0.3333333), wk = 0.0015432 k( 507) = ( 0.4166667 -0.3333333 -0.2222222), wk = 0.0015432 k( 508) = ( 0.4166667 -0.3333333 -0.1111111), wk = 0.0015432 k( 509) = ( 0.4166667 -0.2500000 -0.0000000), wk = 0.0015432 k( 510) = ( 0.4166667 -0.2500000 0.1111111), wk = 0.0015432 k( 511) = ( 0.4166667 -0.2500000 0.2222222), wk = 0.0015432 k( 512) = ( 0.4166667 -0.2500000 0.3333333), wk = 0.0015432 k( 513) = ( 0.4166667 -0.2500000 0.4444444), wk = 0.0015432 k( 514) = ( 0.4166667 -0.2500000 -0.4444444), wk = 0.0015432 k( 515) = ( 0.4166667 -0.2500000 -0.3333333), wk = 0.0015432 k( 516) = ( 0.4166667 -0.2500000 -0.2222222), wk = 0.0015432 k( 517) = ( 0.4166667 -0.2500000 -0.1111111), wk = 0.0015432 k( 518) = ( 0.4166667 -0.1666667 -0.0000000), wk = 0.0015432 k( 519) = ( 0.4166667 -0.1666667 0.1111111), wk = 0.0015432 k( 520) = ( 0.4166667 -0.1666667 0.2222222), wk = 0.0015432 k( 521) = ( 0.4166667 -0.1666667 0.3333333), wk = 0.0015432 k( 522) = ( 0.4166667 -0.1666667 0.4444444), wk = 0.0015432 k( 523) = ( 0.4166667 -0.1666667 -0.4444444), wk = 0.0015432 k( 524) = ( 0.4166667 -0.1666667 -0.3333333), wk = 0.0015432 k( 525) = ( 0.4166667 -0.1666667 -0.2222222), wk = 0.0015432 k( 526) = ( 0.4166667 -0.1666667 -0.1111111), wk = 0.0015432 k( 527) = ( 0.4166667 -0.0833333 -0.0000000), wk = 0.0030864 k( 528) = ( 0.4166667 -0.0833333 0.1111111), wk = 0.0030864 k( 529) = ( 0.4166667 -0.0833333 0.2222222), wk = 0.0030864 k( 530) = ( 0.4166667 -0.0833333 0.3333333), wk = 0.0015432 k( 531) = ( 0.4166667 -0.0833333 -0.2222222), wk = 0.0030864 k( 532) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0007716 k( 533) = ( -0.5000000 0.0000000 0.1111111), wk = 0.0015432 k( 534) = ( -0.5000000 0.0000000 0.2222222), wk = 0.0015432 k( 535) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0015432 k( 536) = ( -0.5000000 0.0000000 0.4444444), wk = 0.0015432 k( 537) = ( -0.5000000 0.0833333 -0.0000000), wk = 0.0015432 k( 538) = ( -0.5000000 0.0833333 0.1111111), wk = 0.0015432 k( 539) = ( -0.5000000 0.0833333 0.2222222), wk = 0.0015432 k( 540) = ( -0.5000000 0.0833333 0.3333333), wk = 0.0015432 k( 541) = ( -0.5000000 0.0833333 0.4444444), wk = 0.0015432 k( 542) = ( -0.5000000 0.0833333 -0.4444444), wk = 0.0015432 k( 543) = ( -0.5000000 0.0833333 -0.3333333), wk = 0.0015432 k( 544) = ( -0.5000000 0.0833333 -0.2222222), wk = 0.0015432 k( 545) = ( -0.5000000 0.0833333 -0.1111111), wk = 0.0015432 k( 546) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0030864 k( 547) = ( -0.5000000 0.1666667 0.1111111), wk = 0.0030864 k( 548) = ( -0.5000000 0.1666667 0.4444444), wk = 0.0030864 k( 549) = ( -0.5000000 0.1666667 -0.4444444), wk = 0.0030864 k( 550) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0015432 k( 551) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0015432 k( 552) = ( -0.5000000 0.2500000 0.1111111), wk = 0.0015432 k( 553) = ( -0.5000000 0.2500000 0.2222222), wk = 0.0015432 k( 554) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0015432 k( 555) = ( -0.5000000 0.2500000 0.4444444), wk = 0.0015432 k( 556) = ( -0.5000000 0.2500000 -0.4444444), wk = 0.0015432 k( 557) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0015432 k( 558) = ( -0.5000000 0.2500000 -0.2222222), wk = 0.0015432 k( 559) = ( -0.5000000 0.2500000 -0.1111111), wk = 0.0015432 k( 560) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0015432 k( 561) = ( -0.5000000 0.3333333 0.1111111), wk = 0.0015432 k( 562) = ( -0.5000000 0.3333333 0.2222222), wk = 0.0015432 k( 563) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0015432 k( 564) = ( -0.5000000 0.3333333 0.4444444), wk = 0.0015432 k( 565) = ( -0.5000000 0.3333333 -0.4444444), wk = 0.0015432 k( 566) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0015432 k( 567) = ( -0.5000000 0.3333333 -0.2222222), wk = 0.0015432 k( 568) = ( -0.5000000 0.3333333 -0.1111111), wk = 0.0015432 k( 569) = ( -0.5000000 0.4166667 -0.0000000), wk = 0.0015432 k( 570) = ( -0.5000000 0.4166667 0.1111111), wk = 0.0015432 k( 571) = ( -0.5000000 0.4166667 0.2222222), wk = 0.0015432 k( 572) = ( -0.5000000 0.4166667 0.3333333), wk = 0.0015432 k( 573) = ( -0.5000000 0.4166667 0.4444444), wk = 0.0015432 k( 574) = ( -0.5000000 0.4166667 -0.4444444), wk = 0.0015432 k( 575) = ( -0.5000000 0.4166667 -0.3333333), wk = 0.0015432 k( 576) = ( -0.5000000 0.4166667 -0.2222222), wk = 0.0015432 k( 577) = ( -0.5000000 0.4166667 -0.1111111), wk = 0.0015432 k( 578) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0007716 k( 579) = ( -0.5000000 -0.5000000 0.1111111), wk = 0.0015432 k( 580) = ( -0.5000000 -0.5000000 0.2222222), wk = 0.0015432 k( 581) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0015432 k( 582) = ( -0.5000000 -0.5000000 0.4444444), wk = 0.0015432 Dense grid: 5067 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 46, 12) NL pseudopotentials 0.01 Mb ( 23, 34) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 140) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 46, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 34, 2, 12) Arrays for rho mixing 0.08 Mb ( 625, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 3.99945, renormalised to 4.00000 Starting wfc are 8 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.3 secs per-process dynamical memory: 13.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.2 total cpu time spent up to now is 24.7 secs total energy = -11.36631951 Ry Harris-Foulkes estimate = -11.36806255 Ry estimated scf accuracy < 0.00577357 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.4 secs total energy = -11.36647690 Ry Harris-Foulkes estimate = -11.36652931 Ry estimated scf accuracy < 0.00023927 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-06, avg # of iterations = 2.8 total cpu time spent up to now is 36.1 secs total energy = -11.36650202 Ry Harris-Foulkes estimate = -11.36650157 Ry estimated scf accuracy < 0.00000255 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 2.5 total cpu time spent up to now is 42.5 secs total energy = -11.36650347 Ry Harris-Foulkes estimate = -11.36650344 Ry estimated scf accuracy < 0.00000009 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 1.5 total cpu time spent up to now is 47.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 629 PWs) bands (ev): -5.0980 -5.0980 12.0637 12.0637 12.1038 12.1038 13.8856 13.8856 15.4929 15.4929 20.2016 20.2016 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1221 ( 627 PWs) bands (ev): -4.8774 -4.8774 9.5611 9.5611 12.2549 12.2549 14.8449 14.8449 17.2899 17.2899 19.7886 19.7886 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2442 ( 619 PWs) bands (ev): -4.2264 -4.2264 6.4638 6.4638 12.7388 12.7388 15.4658 15.4658 19.0471 19.0471 19.9402 19.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3662 ( 619 PWs) bands (ev): -3.1966 -3.1966 3.7399 3.7399 13.4411 13.4411 16.2241 16.2241 18.4447 18.4447 21.0879 21.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4883 ( 631 PWs) bands (ev): -2.0501 -2.0501 1.7351 1.7351 14.0686 14.0686 16.8571 16.8571 18.1242 18.1242 19.7391 19.7391 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105 0.0458 ( 631 PWs) bands (ev): -4.8761 -4.8761 11.4739 11.4739 11.7887 11.7887 14.8658 14.8659 15.6234 15.6234 19.5198 19.5198 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105 0.1679 ( 628 PWs) bands (ev): -4.4918 -4.4918 8.5388 8.5388 11.9738 11.9738 15.4908 15.4908 17.2508 17.2508 20.0987 20.0987 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105 0.2899 ( 628 PWs) bands (ev): -3.6892 -3.6892 5.5636 5.5636 12.5749 12.5749 15.6208 15.6208 17.6461 17.6461 20.9818 20.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105 0.4120 ( 632 PWs) bands (ev): -2.5579 -2.5579 3.0505 3.0505 13.3266 13.3266 15.5040 15.5040 18.1730 18.1730 19.8746 19.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105 0.5341 ( 635 PWs) bands (ev): -1.6269 -1.6269 1.5829 1.5829 13.7992 13.7992 15.4017 15.4017 18.6683 18.6683 19.0511 19.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105-0.4425 ( 636 PWs) bands (ev): -2.2595 -2.2595 2.5377 2.5377 13.4962 13.4962 15.4665 15.4665 18.3308 18.3308 19.5929 19.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105-0.3204 ( 627 PWs) bands (ev): -3.4302 -3.4302 4.8817 4.8817 12.7591 12.7591 15.6082 15.6082 17.7442 17.7442 20.7288 20.7288 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105-0.1984 ( 629 PWs) bands (ev): -4.3288 -4.3288 7.7653 7.7653 12.0986 12.0986 15.5459 15.5459 17.4201 17.4201 20.5865 20.5865 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1105-0.0763 ( 630 PWs) bands (ev): -4.8209 -4.8209 10.8654 10.8654 11.7348 11.7348 15.2005 15.2005 15.9525 15.9525 19.5097 19.5097 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210 0.0916 ( 625 PWs) bands (ev): -4.2120 -4.2120 10.7403 10.7403 11.2774 11.2774 14.3682 14.3682 16.5818 16.5818 19.6695 19.6695 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210 0.2136 ( 633 PWs) bands (ev): -3.6678 -3.6678 7.8953 7.8953 11.4841 11.4841 13.7474 13.7474 17.8264 17.8264 19.3604 19.3604 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210 0.3357 ( 636 PWs) bands (ev): -2.7256 -2.7256 5.0889 5.0889 12.1481 12.1481 13.1050 13.1050 18.0527 18.0527 19.3575 19.3575 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210 0.4578 ( 639 PWs) bands (ev): -1.5512 -1.5512 2.8543 2.8543 12.5279 12.5279 13.0274 13.0274 17.9130 17.9130 19.0110 19.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210 0.5799 ( 639 PWs) bands (ev): -1.1125 -1.1125 2.2021 2.2021 12.4835 12.4835 13.1901 13.1901 18.0313 18.0313 18.4246 18.4247 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210-0.3967 ( 638 PWs) bands (ev): -2.1424 -2.1424 3.8712 3.8712 12.4582 12.4582 12.9309 12.9309 17.9474 17.9474 19.7183 19.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210-0.2747 ( 634 PWs) bands (ev): -3.2418 -3.2418 6.4422 6.4422 11.7963 11.7963 13.3991 13.3991 18.0651 18.0651 19.1964 19.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210-0.1526 ( 628 PWs) bands (ev): -3.9930 -3.9930 9.4062 9.4062 11.2491 11.2491 14.1000 14.1000 17.3546 17.3546 19.6992 19.6992 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2210-0.0305 ( 625 PWs) bands (ev): -4.3221 -4.3221 10.8897 10.8897 12.3511 12.3511 14.3563 14.3563 15.7578 15.7578 19.3847 19.3847 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.1373 ( 633 PWs) bands (ev): -3.1110 -3.1110 10.3303 10.3303 10.8670 10.8670 11.5959 11.5959 16.7770 16.7771 17.8476 17.8476 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.2594 ( 637 PWs) bands (ev): -2.4133 -2.4133 7.6554 7.6554 10.5319 10.5319 11.2890 11.2890 16.5720 16.5720 19.1407 19.1407 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.3815 ( 643 PWs) bands (ev): -1.3525 -1.3525 5.0563 5.0563 9.8782 9.8782 11.9501 11.9501 16.1450 16.1451 19.3772 19.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.5036 ( 644 PWs) bands (ev): -0.2566 -0.2566 3.2255 3.2255 9.5465 9.5465 12.4715 12.4715 16.1866 16.1866 17.9370 17.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.6256 ( 643 PWs) bands (ev): -0.4806 -0.4806 3.5550 3.5550 9.5945 9.5945 12.3853 12.3853 16.1399 16.1399 18.2046 18.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316-0.3510 ( 639 PWs) bands (ev): -1.6438 -1.6438 5.6597 5.6597 10.0167 10.0167 11.7757 11.7757 16.2138 16.2138 19.7536 19.7538 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316-0.2289 ( 635 PWs) bands (ev): -2.6256 -2.6256 8.3635 8.3635 10.7000 10.7000 11.1890 11.1890 16.7112 16.7112 18.7125 18.7125 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316-0.1068 ( 634 PWs) bands (ev): -3.2201 -3.2201 10.4551 10.4551 11.3384 11.3384 11.8569 11.8569 16.5823 16.5823 17.7598 17.7598 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3316 0.0153 ( 632 PWs) bands (ev): -3.3845 -3.3845 10.3893 10.3893 12.1238 12.1238 12.9730 12.9730 16.2935 16.2935 16.8363 16.8363 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4421 0.1831 ( 632 PWs) bands (ev): -1.5825 -1.5825 8.3547 8.3547 10.2823 10.2823 10.9139 10.9139 15.0381 15.0381 16.0556 16.0556 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4421 0.3052 ( 638 PWs) bands (ev): -0.7420 -0.7420 7.4038 7.4038 7.8718 7.8718 11.2026 11.2026 14.8288 14.8288 17.7593 17.7593 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4421 0.4273 ( 643 PWs) bands (ev): 0.3981 0.3981 5.4838 5.4838 6.8504 6.8504 11.7212 11.7212 14.7386 14.7386 18.4215 18.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4421 0.5493 ( 647 PWs) bands (ev): 1.1861 1.1861 4.2872 4.2872 6.6434 6.6434 11.9160 11.9160 14.9644 14.9644 17.5781 17.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4421-0.0610 ( 634 PWs) bands (ev): -2.0154 -2.0154 9.3352 9.3352 10.2601 10.2601 12.2407 12.2407 15.0337 15.0337 16.2993 16.2993 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526 0.2289 ( 639 PWs) bands (ev): 0.3583 0.3583 5.3872 5.3872 10.5339 10.5339 11.0479 11.0479 13.5792 13.5792 14.7751 14.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526 0.3510 ( 643 PWs) bands (ev): 1.3224 1.3224 4.5420 4.5420 8.4336 8.4336 11.1822 11.1822 13.8130 13.8130 16.5008 16.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526 0.4730 ( 646 PWs) bands (ev): 2.4558 2.4558 4.0869 4.0869 6.4248 6.4248 11.2849 11.2849 14.2513 14.2513 17.9226 17.9226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526 0.5951 ( 644 PWs) bands (ev): 2.6708 2.6708 4.0403 4.0403 6.1048 6.1048 11.2875 11.2875 14.3638 14.3638 17.8006 17.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526 0.7172 ( 643 PWs) bands (ev): 1.6076 1.6076 4.3891 4.3891 7.8658 7.8658 11.2290 11.2290 13.8859 13.8859 17.0950 17.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526-0.2594 ( 640 PWs) bands (ev): 0.5670 0.5670 5.1439 5.1439 10.1565 10.1565 10.9978 10.9978 13.6921 13.6921 14.9755 14.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526-0.1373 ( 641 PWs) bands (ev): -0.1192 -0.1192 6.2014 6.2014 10.4823 10.4823 11.0897 11.0897 14.0208 14.0208 15.1370 15.1370 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526-0.0153 ( 634 PWs) bands (ev): -0.3885 -0.3885 7.0519 7.0519 10.0632 10.0632 10.3211 10.3211 15.1807 15.1807 16.6169 16.6169 occupation numbers 1.0000 1.0000 0.2456 0.2456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5526 0.1068 ( 641 PWs) bands (ev): -0.2266 -0.2266 6.4770 6.4770 10.4204 10.4204 10.7835 10.7835 14.4648 14.4648 15.4482 15.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6631-0.2747 ( 638 PWs) bands (ev): 2.5636 2.5636 2.8277 2.8277 10.7651 10.7651 11.1686 11.1686 12.9373 12.9373 14.2714 14.2714 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6631-0.1526 ( 643 PWs) bands (ev): 1.9582 1.9582 3.7666 3.7666 9.4266 9.4266 10.8479 10.8479 13.8472 13.8472 15.6395 15.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6631-0.0305 ( 640 PWs) bands (ev): 1.6428 1.6428 4.7492 4.7492 7.9306 7.9306 10.7120 10.7120 14.5348 14.5348 17.6572 17.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6631 0.0916 ( 647 PWs) bands (ev): 1.7486 1.7486 4.3315 4.3315 8.5271 8.5271 10.7614 10.7614 14.2601 14.2601 16.8520 16.8520 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6631 0.2136 ( 645 PWs) bands (ev): 2.2644 2.2644 3.2134 3.2134 10.3646 10.3646 10.9661 10.9661 13.3413 13.3413 14.6314 14.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726 0.0458 ( 631 PWs) bands (ev): -4.8761 -4.8761 11.4739 11.4739 11.7887 11.7887 14.8658 14.8658 15.6234 15.6234 19.5198 19.5198 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726 0.1679 ( 628 PWs) bands (ev): -4.4918 -4.4918 8.5388 8.5388 11.9738 11.9738 15.4908 15.4908 17.2508 17.2508 20.0987 20.0987 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726 0.2899 ( 628 PWs) bands (ev): -3.6892 -3.6892 5.5636 5.5636 12.5749 12.5749 15.6208 15.6208 17.6461 17.6461 20.9818 20.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726 0.4120 ( 632 PWs) bands (ev): -2.5579 -2.5579 3.0505 3.0505 13.3266 13.3266 15.5040 15.5040 18.1730 18.1730 19.8746 19.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726 0.5341 ( 635 PWs) bands (ev): -1.6269 -1.6269 1.5829 1.5829 13.7992 13.7992 15.4017 15.4017 18.6683 18.6683 19.0511 19.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726-0.4425 ( 636 PWs) bands (ev): -2.2595 -2.2595 2.5377 2.5377 13.4962 13.4962 15.4665 15.4665 18.3308 18.3308 19.5929 19.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726-0.3204 ( 627 PWs) bands (ev): -3.4302 -3.4302 4.8817 4.8817 12.7591 12.7591 15.6082 15.6082 17.7442 17.7442 20.7288 20.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726-0.1984 ( 629 PWs) bands (ev): -4.3288 -4.3288 7.7653 7.7653 12.0986 12.0986 15.5459 15.5459 17.4201 17.4201 20.5865 20.5865 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.0726-0.0763 ( 630 PWs) bands (ev): -4.8209 -4.8209 10.8654 10.8654 11.7348 11.7348 15.2005 15.2005 15.9525 15.9525 19.5097 19.5097 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831 0.0916 ( 627 PWs) bands (ev): -4.3358 -4.3358 10.8813 10.8813 12.6105 12.6105 14.2863 14.2863 15.6204 15.6204 19.3948 19.3954 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831 0.2136 ( 630 PWs) bands (ev): -3.7915 -3.7915 7.7957 7.7957 12.9739 12.9739 13.8461 13.8461 16.6406 16.6406 18.6950 18.6951 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831 0.3357 ( 634 PWs) bands (ev): -2.8491 -2.8491 4.9772 4.9772 13.2978 13.2978 13.5271 13.5271 17.5025 17.5025 18.0789 18.0789 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831 0.4578 ( 630 PWs) bands (ev): -1.6750 -1.6750 2.7397 2.7397 12.9274 12.9274 14.0234 14.0234 17.9438 17.9438 18.4853 18.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831 0.5799 ( 635 PWs) bands (ev): -1.2369 -1.2369 2.0875 2.0875 12.8486 12.8486 14.1458 14.1458 18.0049 18.0050 18.8112 18.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831-0.3967 ( 634 PWs) bands (ev): -2.2660 -2.2660 3.7574 3.7574 13.0807 13.0807 13.8030 13.8030 17.9473 17.9473 18.0040 18.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831-0.2747 ( 630 PWs) bands (ev): -3.3654 -3.3654 6.3344 6.3344 13.2366 13.2366 13.5651 13.5651 17.0438 17.0438 18.3374 18.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831-0.1526 ( 634 PWs) bands (ev): -4.1167 -4.1167 9.3301 9.3301 12.7600 12.7600 14.1016 14.1016 16.2322 16.2322 19.1070 19.1070 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1831-0.0305 ( 620 PWs) bands (ev): -4.4459 -4.4459 12.2351 12.2351 12.5349 12.5350 14.3724 14.3724 14.7332 14.7332 18.9624 18.9624 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936 0.1373 ( 633 PWs) bands (ev): -3.3569 -3.3569 10.4012 10.4012 12.0201 12.0201 12.6793 12.6793 16.2797 16.2797 17.2047 17.2047 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936 0.2594 ( 633 PWs) bands (ev): -2.6588 -2.6588 7.4504 7.4504 11.1755 11.1755 12.9329 12.9329 16.0768 16.0768 17.9019 17.9019 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936 0.3815 ( 638 PWs) bands (ev): -1.5978 -1.5978 4.8328 4.8328 10.5179 10.5179 13.1108 13.1108 16.0822 16.0822 18.9855 18.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936 0.5036 ( 634 PWs) bands (ev): -0.5031 -0.5031 2.9985 2.9985 10.1940 10.1940 13.1233 13.1233 16.4925 16.4925 19.8976 19.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936 0.6256 ( 636 PWs) bands (ev): -0.7266 -0.7266 3.3281 3.3281 10.2408 10.2408 13.1262 13.1262 16.3982 16.3982 19.7296 19.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936-0.3510 ( 636 PWs) bands (ev): -1.8891 -1.8891 5.4388 5.4388 10.6538 10.6538 13.0860 13.0860 16.0222 16.0222 18.7087 18.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936-0.2289 ( 634 PWs) bands (ev): -2.8712 -2.8712 8.1701 8.1701 11.3801 11.3801 12.8642 12.8642 16.1597 16.1598 17.6562 17.6562 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936-0.1068 ( 633 PWs) bands (ev): -3.4661 -3.4661 11.1326 11.1326 12.2035 12.2035 12.6525 12.6525 16.1428 16.1428 17.2442 17.2443 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2936 0.0153 ( 633 PWs) bands (ev): -3.6306 -3.6306 12.3930 12.3930 12.6546 12.6546 12.8901 12.8901 15.5556 15.5556 17.2426 17.2426 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4042 0.1831 ( 634 PWs) bands (ev): -1.9471 -1.9471 9.1238 9.1238 10.2950 10.2950 12.1352 12.1352 14.7507 14.7507 16.2442 16.2442 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4042 0.3052 ( 640 PWs) bands (ev): -1.1057 -1.1057 7.5062 7.5062 8.2493 8.2493 11.9352 11.9352 14.9313 14.9313 18.2414 18.2414 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4042 0.4273 ( 646 PWs) bands (ev): 0.0346 0.0346 5.1544 5.1544 7.6450 7.6450 11.6431 11.6431 15.5795 15.5795 20.3119 20.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4042 0.5493 ( 639 PWs) bands (ev): 0.8209 0.8209 3.9527 3.9527 7.4429 7.4429 11.5168 11.5168 16.0435 16.0435 19.9560 19.9561 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4042-0.0610 ( 636 PWs) bands (ev): -2.3804 -2.3804 10.1035 10.1035 12.0781 12.0781 12.4317 12.4317 14.8677 14.8677 15.7683 15.7683 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147 0.2289 ( 641 PWs) bands (ev): -0.1189 -0.1189 6.2002 6.2002 10.4771 10.4771 11.0973 11.0973 14.0208 14.0208 15.1351 15.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147 0.3510 ( 643 PWs) bands (ev): 0.8474 0.8474 5.3583 5.3583 8.0306 8.0306 10.5402 10.5402 14.9357 14.9357 17.1686 17.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147 0.4730 ( 644 PWs) bands (ev): 1.9853 1.9853 4.9007 4.9007 5.9952 5.9952 10.1871 10.1871 15.7717 15.7717 19.5127 19.5127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147 0.5951 ( 642 PWs) bands (ev): 2.2024 2.2024 4.8524 4.8524 5.6731 5.6731 10.1457 10.1457 15.9119 15.9119 19.7426 19.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147 0.7172 ( 643 PWs) bands (ev): 1.1333 1.1333 5.2055 5.2055 7.4513 7.4513 10.4267 10.4267 15.1574 15.1574 17.8071 17.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147-0.2594 ( 639 PWs) bands (ev): 0.0902 0.0902 5.9579 5.9579 9.8822 9.8822 10.9473 10.9473 14.2713 14.2713 15.4979 15.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147-0.1373 ( 639 PWs) bands (ev): -0.5974 -0.5974 7.0119 7.0119 11.3104 11.3104 11.5894 11.5894 13.7541 13.7541 14.9265 14.9265 occupation numbers 1.0000 1.0000 0.8603 0.8603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147-0.0153 ( 637 PWs) bands (ev): -0.8672 -0.8672 7.8671 7.8671 10.6762 10.6762 11.6507 11.6507 14.4825 14.4825 16.3079 16.3079 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5147 0.1068 ( 635 PWs) bands (ev): -0.7051 -0.7051 7.2877 7.2877 11.2375 11.2375 11.5840 11.5840 14.0119 14.0119 15.1552 15.1553 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252 0.2747 ( 646 PWs) bands (ev): 2.1006 2.1006 3.4820 3.4820 9.9187 9.9187 10.8943 10.8943 13.6064 13.6064 15.0797 15.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252 0.3967 ( 642 PWs) bands (ev): 2.7000 2.7000 3.2210 3.2210 8.9487 8.9487 9.3584 9.3584 15.3798 15.3798 16.3746 16.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252 0.5188 ( 644 PWs) bands (ev): 2.4117 2.4117 4.1771 4.1771 7.4149 7.4149 9.0935 9.0935 16.2571 16.2571 18.5567 18.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252 0.6409 ( 643 PWs) bands (ev): 2.5136 2.5136 3.7638 3.7638 8.0200 8.0200 9.1830 9.1830 15.9447 15.9447 17.5617 17.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252 0.7630 ( 642 PWs) bands (ev): 2.5741 2.5741 3.0976 3.0976 9.6094 9.6094 9.9973 9.9973 14.4843 14.4843 15.5399 15.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252-0.2136 ( 647 PWs) bands (ev): 1.6928 1.6928 3.9741 3.9741 10.2253 10.2253 10.9457 10.9457 13.6301 13.6301 14.8833 14.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252-0.0916 ( 644 PWs) bands (ev): 1.1672 1.1672 5.1018 5.1018 9.1583 9.1583 10.9990 10.9990 14.2997 14.2997 16.2064 16.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252 0.0305 ( 639 PWs) bands (ev): 1.0605 1.0605 5.5243 5.5243 8.5797 8.5797 11.1553 11.1553 14.4058 14.4058 16.4040 16.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.6252 0.1526 ( 643 PWs) bands (ev): 1.3791 1.3791 4.5335 4.5335 9.9674 9.9674 10.7591 10.7591 14.1367 14.1367 15.2868 15.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905-0.2289 ( 643 PWs) bands (ev): 1.0507 1.0507 4.7202 4.7202 9.0264 9.0264 11.1143 11.1143 13.7679 13.7679 15.9164 15.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905-0.1068 ( 641 PWs) bands (ev): 0.4676 0.4676 5.8136 5.8136 8.5524 8.5524 10.2831 10.2831 15.3322 15.3322 16.7691 16.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905 0.0153 ( 641 PWs) bands (ev): 0.3063 0.3063 6.3879 6.3879 8.4169 8.4169 9.5046 9.5046 16.8256 16.8256 17.1626 17.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905 0.1373 ( 641 PWs) bands (ev): 0.5747 0.5747 5.5373 5.5373 8.6422 8.6422 10.6595 10.6595 14.7134 14.7134 16.5581 16.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905 0.2594 ( 641 PWs) bands (ev): 1.2587 1.2587 4.4761 4.4761 9.1782 9.1782 10.7695 10.7695 14.0292 14.0292 15.7410 15.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905-0.7172 ( 644 PWs) bands (ev): 2.2931 2.2931 3.7231 3.7231 8.4267 8.4267 10.1148 10.1148 14.9214 14.9214 16.3362 16.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905-0.5951 ( 641 PWs) bands (ev): 3.1972 3.1972 3.5361 3.5361 6.7143 6.7143 10.7263 10.7263 14.9229 14.9229 15.8816 15.8816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905-0.4730 ( 643 PWs) bands (ev): 3.0842 3.0842 3.4792 3.4792 7.0314 7.0314 10.6168 10.6168 14.8827 14.8827 16.1253 16.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.5958 0.5958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.5905-0.3510 ( 643 PWs) bands (ev): 2.0105 2.0105 3.8741 3.8741 8.9329 8.9329 9.9602 9.9602 14.9359 14.9359 15.9460 15.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4800-0.1831 ( 638 PWs) bands (ev): -0.9876 -0.9876 7.6255 7.6255 8.5158 8.5158 11.0559 11.0559 14.9223 14.9223 17.2210 17.2210 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4800-0.0610 ( 639 PWs) bands (ev): -1.4198 -1.4198 8.1135 8.1135 8.6814 8.6814 11.9222 11.9222 15.2828 15.2828 17.6842 17.6843 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4800 0.3052 ( 639 PWs) bands (ev): -0.1481 -0.1481 6.6946 6.6946 8.2641 8.2641 9.4131 9.4131 16.2116 16.2116 17.0186 17.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4800-0.6714 ( 643 PWs) bands (ev): 0.9921 0.9921 5.9618 5.9618 6.1626 6.1626 10.1684 10.1684 15.6910 15.6910 16.6410 16.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.4800-0.5493 ( 641 PWs) bands (ev): 1.7843 1.7843 4.8230 4.8230 5.9031 5.9031 10.6347 10.6347 15.3539 15.3539 16.0054 16.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695-0.1373 ( 635 PWs) bands (ev): -2.6259 -2.6259 8.3680 8.3680 10.7001 10.7001 11.1850 11.1850 16.7055 16.7055 18.7167 18.7167 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695-0.0153 ( 637 PWs) bands (ev): -2.8991 -2.8991 8.1521 8.1521 11.4750 11.4750 13.1080 13.1080 16.2911 16.2911 17.1643 17.1643 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695 0.1068 ( 638 PWs) bands (ev): -2.7349 -2.7349 8.2846 8.2846 10.9885 10.9885 11.8079 11.8079 16.3848 16.3848 18.6142 18.6142 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695 0.2289 ( 637 PWs) bands (ev): -2.1410 -2.1410 8.4600 8.4600 9.1805 9.1805 10.1309 10.1309 17.8516 17.8516 18.3301 18.3301 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695 0.3510 ( 644 PWs) bands (ev): -1.1596 -1.1596 6.0849 6.0849 9.2255 9.2255 9.7815 9.7815 17.0224 17.0224 18.2197 18.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695-0.6256 ( 644 PWs) bands (ev): 0.0056 0.0056 3.9976 3.9976 8.8327 8.8327 10.5578 10.5578 15.7147 15.7147 17.5596 17.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695-0.5036 ( 645 PWs) bands (ev): 0.2308 0.2308 3.6683 3.6683 8.7847 8.7847 10.6904 10.6904 15.5080 15.5080 17.4925 17.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695-0.3815 ( 645 PWs) bands (ev): -0.8682 -0.8682 5.4894 5.4894 9.1079 9.1079 9.9734 9.9734 16.6777 16.6777 17.9943 17.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.3695-0.2594 ( 638 PWs) bands (ev): -1.9289 -1.9289 7.9823 7.9823 9.1236 9.1236 9.9117 9.9117 17.8421 17.8421 18.4499 18.4499 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590-0.0916 ( 631 PWs) bands (ev): -3.8436 -3.8436 8.6520 8.6520 11.3498 11.3498 13.9279 13.9279 17.6202 17.6202 19.5129 19.5130 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590 0.0305 ( 633 PWs) bands (ev): -3.9537 -3.9537 8.5711 8.5711 12.6054 12.6054 14.0170 14.0170 16.6167 16.6167 18.9592 18.9592 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590 0.1526 ( 632 PWs) bands (ev): -3.6248 -3.6248 8.7578 8.7578 9.9191 9.9191 13.5852 13.5852 18.7115 18.7115 20.2678 20.2680 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590 0.2747 ( 633 PWs) bands (ev): -2.8740 -2.8740 6.7498 6.7498 9.5953 9.5953 12.7763 12.7763 18.9144 18.9144 19.9906 19.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590 0.3967 ( 641 PWs) bands (ev): -1.7745 -1.7745 4.2068 4.2068 10.4385 10.4385 12.1758 12.1758 17.0623 17.0623 19.5573 19.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590-0.5799 ( 640 PWs) bands (ev): -0.7418 -0.7418 2.5409 2.5409 11.0955 11.0955 11.9284 11.9284 15.8552 15.8552 19.2718 19.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590-0.4578 ( 641 PWs) bands (ev): -1.1822 -1.1822 3.1930 3.1930 10.8424 10.8424 12.0049 12.0049 16.3025 16.3025 19.3691 19.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590-0.3357 ( 638 PWs) bands (ev): -2.3579 -2.3579 5.4164 5.4164 9.9978 9.9978 12.4372 12.4372 17.9855 17.9855 19.8083 19.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.2590-0.2136 ( 631 PWs) bands (ev): -3.2998 -3.2998 8.1196 8.1196 9.3187 9.3187 13.1723 13.1723 19.3867 19.3867 20.0176 20.0177 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484-0.0458 ( 628 PWs) bands (ev): -4.6286 -4.6286 9.3274 9.3274 11.8647 11.8647 15.4215 15.4215 16.9411 16.9411 19.7469 19.7469 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484 0.0763 ( 630 PWs) bands (ev): -4.5735 -4.5735 9.3560 9.3560 11.1930 11.1930 15.9551 15.9551 17.0276 17.0276 19.7439 19.7439 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484 0.1984 ( 634 PWs) bands (ev): -4.0816 -4.0816 7.9429 7.9429 9.9255 9.9255 16.1238 16.1238 18.7138 18.7138 20.5168 20.5168 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484 0.3204 ( 632 PWs) bands (ev): -3.1831 -3.1831 5.1029 5.1029 10.6283 10.6283 15.5772 15.5772 18.9591 18.9591 19.6909 19.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484 0.4425 ( 637 PWs) bands (ev): -2.0118 -2.0118 2.7662 2.7662 11.4940 11.4940 15.1767 15.1767 17.2507 17.2507 19.9341 19.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484-0.5341 ( 635 PWs) bands (ev): -1.3776 -1.3776 1.8113 1.8113 11.8782 11.8782 15.0605 15.0605 16.5889 16.5889 20.0421 20.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484-0.4120 ( 638 PWs) bands (ev): -2.3106 -2.3106 3.2782 3.2782 11.2879 11.2879 15.2528 15.2528 17.6369 17.6369 19.8642 19.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484-0.2899 ( 630 PWs) bands (ev): -3.4421 -3.4421 5.7804 5.7804 10.4224 10.4224 15.7099 15.7099 19.1489 19.1489 19.9181 19.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.1484-0.1679 ( 633 PWs) bands (ev): -4.2446 -4.2446 8.6616 8.6616 9.8404 9.8404 16.2394 16.2394 18.3587 18.3587 20.1465 20.1465 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0379-0.0000 ( 627 PWs) bands (ev): -4.9738 -4.9738 10.3566 10.3566 12.1770 12.1770 14.6725 14.6725 16.5784 16.5784 19.9526 19.9526 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0379 0.1221 ( 626 PWs) bands (ev): -4.7533 -4.7533 9.5946 9.5946 10.6880 10.6880 16.5101 16.5101 17.3628 17.3628 19.5374 19.5374 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0379 0.2442 ( 619 PWs) bands (ev): -4.1024 -4.1024 6.5694 6.5694 11.1613 11.1613 16.9975 16.9975 18.7897 18.7897 19.9816 19.9816 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0379 0.3662 ( 623 PWs) bands (ev): -3.0727 -3.0727 3.8535 3.8535 11.9548 11.9548 17.4675 17.4675 18.1810 18.1810 19.4336 19.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.0379 0.4883 ( 634 PWs) bands (ev): -1.9254 -1.9254 1.8501 1.8501 12.7059 12.7059 17.7596 17.7596 17.8578 17.8578 17.9565 17.9565 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452 0.0916 ( 625 PWs) bands (ev): -4.2120 -4.2120 10.7403 10.7403 11.2774 11.2774 14.3682 14.3682 16.5818 16.5818 19.6695 19.6696 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452 0.2136 ( 633 PWs) bands (ev): -3.6678 -3.6678 7.8953 7.8953 11.4841 11.4841 13.7474 13.7474 17.8264 17.8264 19.3604 19.3605 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452 0.3357 ( 636 PWs) bands (ev): -2.7256 -2.7256 5.0889 5.0889 12.1481 12.1481 13.1050 13.1050 18.0527 18.0527 19.3575 19.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452 0.4578 ( 639 PWs) bands (ev): -1.5512 -1.5512 2.8543 2.8543 12.5279 12.5279 13.0274 13.0274 17.9130 17.9130 19.0110 19.0110 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452 0.5799 ( 639 PWs) bands (ev): -1.1125 -1.1125 2.2021 2.2021 12.4835 12.4835 13.1901 13.1901 18.0312 18.0313 18.4246 18.4247 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452-0.3967 ( 638 PWs) bands (ev): -2.1424 -2.1424 3.8712 3.8712 12.4582 12.4582 12.9309 12.9309 17.9474 17.9474 19.7183 19.7183 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452-0.2747 ( 634 PWs) bands (ev): -3.2418 -3.2418 6.4422 6.4422 11.7963 11.7963 13.3991 13.3991 18.0651 18.0651 19.1964 19.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452-0.1526 ( 628 PWs) bands (ev): -3.9930 -3.9930 9.4062 9.4062 11.2491 11.2491 14.1000 14.1000 17.3546 17.3546 19.6992 19.6992 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1452-0.0305 ( 625 PWs) bands (ev): -4.3221 -4.3221 10.8897 10.8897 12.3511 12.3511 14.3563 14.3563 15.7578 15.7578 19.3847 19.3848 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557 0.1373 ( 633 PWs) bands (ev): -3.3569 -3.3569 10.4012 10.4012 12.0201 12.0201 12.6793 12.6793 16.2797 16.2797 17.2047 17.2047 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557 0.2594 ( 633 PWs) bands (ev): -2.6588 -2.6588 7.4504 7.4504 11.1755 11.1755 12.9329 12.9329 16.0768 16.0768 17.9019 17.9019 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557 0.3815 ( 638 PWs) bands (ev): -1.5978 -1.5978 4.8328 4.8328 10.5179 10.5179 13.1108 13.1108 16.0822 16.0822 18.9855 18.9855 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557 0.5036 ( 634 PWs) bands (ev): -0.5031 -0.5031 2.9985 2.9985 10.1940 10.1940 13.1233 13.1233 16.4925 16.4925 19.8976 19.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557 0.6256 ( 636 PWs) bands (ev): -0.7266 -0.7266 3.3281 3.3281 10.2408 10.2408 13.1262 13.1262 16.3982 16.3982 19.7296 19.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557-0.3510 ( 636 PWs) bands (ev): -1.8891 -1.8891 5.4388 5.4388 10.6538 10.6538 13.0860 13.0860 16.0222 16.0222 18.7087 18.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557-0.2289 ( 634 PWs) bands (ev): -2.8712 -2.8712 8.1701 8.1701 11.3801 11.3801 12.8642 12.8642 16.1597 16.1598 17.6562 17.6562 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557-0.1068 ( 633 PWs) bands (ev): -3.4661 -3.4661 11.1326 11.1326 12.2035 12.2035 12.6525 12.6525 16.1428 16.1428 17.2442 17.2442 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2557 0.0153 ( 633 PWs) bands (ev): -3.6306 -3.6306 12.3930 12.3930 12.6546 12.6546 12.8901 12.8901 15.5556 15.5556 17.2426 17.2426 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3662 0.1831 ( 634 PWs) bands (ev): -2.0696 -2.0696 9.5291 9.5291 10.2250 10.2250 12.2252 12.2252 15.7706 15.7706 16.0644 16.0644 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3662 0.3052 ( 643 PWs) bands (ev): -1.2280 -1.2280 7.4079 7.4079 8.6667 8.6667 11.6360 11.6360 16.1443 16.1443 17.8786 17.8786 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3662 0.4273 ( 639 PWs) bands (ev): -0.0876 -0.0876 5.0423 5.0423 8.0763 8.0763 11.1765 11.1765 16.8415 16.8415 19.5330 19.5330 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3662 0.5493 ( 640 PWs) bands (ev): 0.6984 0.6984 3.8394 3.8394 7.8766 7.8766 11.0096 11.0096 17.2639 17.2639 20.3464 20.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3662-0.0610 ( 629 PWs) bands (ev): -2.5031 -2.5031 10.5136 10.5136 12.4500 12.4500 12.6290 12.6290 15.3181 15.3181 15.9012 15.9013 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767 0.2289 ( 635 PWs) bands (ev): -0.3610 -0.3610 6.9310 6.9310 10.2185 10.2185 10.3348 10.3348 15.0606 15.0606 16.3086 16.3086 occupation numbers 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767 0.3510 ( 644 PWs) bands (ev): 0.6063 0.6063 6.0897 6.0897 7.8225 7.8225 9.5148 9.5148 16.8067 16.8067 17.6034 17.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767 0.4730 ( 642 PWs) bands (ev): 1.7455 1.7455 5.6074 5.6074 5.8032 5.8032 9.1041 9.1041 17.6653 17.6653 20.0695 20.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767 0.5951 ( 642 PWs) bands (ev): 1.9629 1.9629 5.4321 5.4321 5.6073 5.6073 9.0573 9.0573 17.7931 17.7931 20.6366 20.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767 0.7172 ( 645 PWs) bands (ev): 0.8925 0.8925 5.9363 5.9363 7.2404 7.2404 9.3803 9.3803 17.0615 17.0615 18.2008 18.2008 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767-0.2594 ( 635 PWs) bands (ev): -0.1516 -0.1516 6.6889 6.6889 9.7042 9.7042 10.0245 10.0245 15.5478 15.5478 16.4890 16.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767-0.1373 ( 638 PWs) bands (ev): -0.8400 -0.8400 7.7458 7.7458 10.8191 10.8191 11.6281 11.6281 14.3997 14.3997 15.9938 15.9938 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767-0.0153 ( 636 PWs) bands (ev): -1.1100 -1.1100 8.6231 8.6231 11.1244 11.1244 11.3235 11.3235 15.8671 15.8671 16.3121 16.3121 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4767 0.1068 ( 639 PWs) bands (ev): -0.9477 -0.9477 8.0251 8.0251 10.9957 10.9957 11.6184 11.6184 14.7018 14.7018 15.9648 15.9648 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873 0.2747 ( 647 PWs) bands (ev): 1.7492 1.7492 4.3288 4.3288 8.5354 8.5354 10.7554 10.7554 14.2543 14.2543 16.8559 16.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873 0.3967 ( 644 PWs) bands (ev): 2.7904 2.7904 3.6288 3.6288 7.8986 7.8986 8.6445 8.6445 16.5816 16.5816 17.8210 17.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873 0.5188 ( 636 PWs) bands (ev): 3.2231 3.2231 3.8660 3.8660 7.0905 7.0905 7.6132 7.6132 18.2566 18.2566 19.2302 19.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873 0.6409 ( 640 PWs) bands (ev): 3.2163 3.2163 3.5608 3.5608 7.6800 7.6800 7.7305 7.7305 17.7353 17.7353 18.4191 18.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873 0.7630 ( 644 PWs) bands (ev): 2.2446 2.2446 3.9238 3.9238 8.1783 8.1783 9.7262 9.7262 15.3134 15.3134 17.3206 17.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873-0.2136 ( 641 PWs) bands (ev): 1.3376 1.3376 4.8244 4.8244 8.9499 8.9499 11.1832 11.1832 13.9697 13.9697 16.4226 16.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873-0.0916 ( 639 PWs) bands (ev): 0.8097 0.8097 5.9654 5.9654 9.6485 9.6485 9.9785 9.9785 15.5053 15.5053 15.9182 15.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873 0.0305 ( 641 PWs) bands (ev): 0.7027 0.7027 6.4030 6.4030 9.2125 9.2125 10.0851 10.0851 15.1930 15.1930 16.2257 16.2257 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5873 0.1526 ( 642 PWs) bands (ev): 1.0223 1.0223 5.3880 5.3880 9.3805 9.3805 10.6457 10.6457 14.8088 14.8088 15.9900 15.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978 0.3204 ( 644 PWs) bands (ev): 1.8983 1.8983 4.2626 4.2626 7.3380 7.3380 11.2529 11.2529 13.9865 13.9865 17.6226 17.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978 0.4425 ( 643 PWs) bands (ev): 1.3179 1.3179 5.3563 5.3563 6.8205 6.8205 9.9099 9.9099 16.0297 16.0297 18.6540 18.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978 0.5646 ( 645 PWs) bands (ev): 1.1571 1.1571 5.9264 5.9264 6.6824 6.6824 9.0985 9.0985 17.6989 17.6989 18.7824 18.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978 0.6867 ( 640 PWs) bands (ev): 1.4245 1.4245 5.0801 5.0801 6.9158 6.9158 10.3217 10.3217 15.3724 15.3724 18.4496 18.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978 0.8088 ( 644 PWs) bands (ev): 2.1048 2.1048 4.0191 4.0191 7.5191 7.5191 11.1340 11.1340 14.0453 14.0453 17.2865 17.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978-0.1679 ( 642 PWs) bands (ev): 3.0430 3.0430 3.3619 3.3619 8.3278 8.3278 9.2746 9.2746 15.4355 15.4355 16.2390 16.2390 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978-0.0458 ( 642 PWs) bands (ev): 2.8546 2.8546 4.2821 4.2821 7.4099 7.4099 9.2297 9.2297 14.1881 14.1881 16.9269 16.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978 0.0763 ( 643 PWs) bands (ev): 2.9036 2.9036 4.0576 4.0576 7.7175 7.7175 9.1047 9.1047 14.4125 14.4125 16.9296 16.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6978 0.1984 ( 645 PWs) bands (ev): 2.8336 2.8336 3.4391 3.4391 8.1367 8.1367 9.7697 9.7697 15.3832 15.3832 16.1532 16.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5179-0.1831 ( 644 PWs) bands (ev): -0.1953 -0.1953 6.5746 6.5746 7.1188 7.1188 11.4792 11.4792 14.7066 14.7066 18.6480 18.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5179-0.0610 ( 641 PWs) bands (ev): -0.6269 -0.6269 6.2046 6.2046 8.1182 8.1182 11.5831 11.5831 15.7569 15.7569 19.2315 19.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5179 0.3052 ( 644 PWs) bands (ev): 0.6436 0.6436 6.1376 6.1376 7.3084 7.3084 9.1419 9.1419 16.1217 16.1217 17.0475 17.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5179-0.6714 ( 644 PWs) bands (ev): 1.7866 1.7866 5.5370 5.5370 6.6863 6.6863 8.3857 8.3857 14.3603 14.3603 18.0311 18.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5179-0.5493 ( 643 PWs) bands (ev): 2.5888 2.5888 5.3441 5.3441 5.5068 5.5068 8.8881 8.8881 13.4379 13.4379 17.9412 17.9412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074-0.1373 ( 635 PWs) bands (ev): -1.9211 -1.9211 6.3031 6.3031 10.1764 10.1764 11.5954 11.5954 16.3066 16.3066 19.8528 19.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074-0.0153 ( 636 PWs) bands (ev): -2.1940 -2.1940 6.0611 6.0611 10.9078 10.9078 13.1839 13.1839 16.1797 16.1797 17.9574 17.9574 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074 0.1068 ( 638 PWs) bands (ev): -2.0300 -2.0300 6.2071 6.2071 10.4238 10.4238 12.2101 12.2101 16.0311 16.0311 19.7075 19.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074 0.2289 ( 641 PWs) bands (ev): -1.4366 -1.4366 6.7152 6.7152 9.2950 9.2950 9.6647 9.6647 17.3372 17.3372 18.4436 18.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074 0.3510 ( 640 PWs) bands (ev): -0.4550 -0.4550 6.6176 6.6176 7.7403 7.7403 8.6993 8.6993 15.4579 15.4579 19.4896 19.4897 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074-0.6256 ( 642 PWs) bands (ev): 0.7156 0.7156 4.6237 4.6237 8.1525 8.1525 8.6472 8.6472 13.6668 13.6668 19.3578 19.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074-0.5036 ( 641 PWs) bands (ev): 0.9437 0.9437 4.2952 4.2952 8.1208 8.1208 8.7764 8.7764 13.4149 13.4149 19.3215 19.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074-0.3815 ( 642 PWs) bands (ev): -0.1631 -0.1631 6.0798 6.0798 7.9078 7.9078 8.5651 8.5651 14.9279 14.9279 19.5076 19.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4074-0.2594 ( 642 PWs) bands (ev): -1.2246 -1.2246 6.8795 6.8795 8.7534 8.7534 9.3042 9.3042 17.1101 17.1101 18.5558 18.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969-0.0916 ( 634 PWs) bands (ev): -3.2425 -3.2425 6.4469 6.4469 11.7913 11.7913 13.4005 13.4005 18.0618 18.0618 19.1900 19.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969 0.0305 ( 635 PWs) bands (ev): -3.3524 -3.3524 6.3511 6.3511 12.9848 12.9848 13.5900 13.5900 17.2059 17.2059 18.4212 18.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969 0.1526 ( 633 PWs) bands (ev): -3.0238 -3.0238 6.6330 6.6330 10.3298 10.3298 13.0002 13.0002 18.8597 18.8597 20.1340 20.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969 0.2747 ( 645 PWs) bands (ev): -2.2734 -2.2734 6.9483 6.9483 7.7453 7.7453 12.1363 12.1363 17.2385 17.2385 20.9673 20.9674 occupation numbers 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969 0.3967 ( 645 PWs) bands (ev): -1.1730 -1.1730 4.7414 4.7414 8.3226 8.3226 11.5058 11.5058 14.9424 14.9424 21.1414 21.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969-0.5799 ( 640 PWs) bands (ev): -0.1339 -0.1339 3.0849 3.0849 9.0563 9.0563 11.2280 11.2280 13.5781 13.5781 20.9504 20.9505 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969-0.4578 ( 644 PWs) bands (ev): -0.5783 -0.5783 3.7368 3.7368 8.7628 8.7628 11.3202 11.3202 14.0828 14.0828 21.0210 21.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969-0.3357 ( 644 PWs) bands (ev): -1.7572 -1.7572 5.9157 5.9157 7.8790 7.8790 11.7809 11.7809 16.0232 16.0232 21.2278 21.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2969-0.2136 ( 636 PWs) bands (ev): -2.6991 -2.6991 6.8861 6.8861 8.8712 8.8712 12.5542 12.5542 18.4729 18.4729 20.2378 20.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864-0.0458 ( 627 PWs) bands (ev): -4.1405 -4.1405 7.0132 7.0132 12.2370 12.2370 15.5852 15.5852 17.5113 17.5113 21.1225 21.1226 occupation numbers 1.0000 1.0000 0.8482 0.8482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864 0.0763 ( 630 PWs) bands (ev): -4.0854 -4.0854 7.0592 7.0592 11.5665 11.5665 15.9027 15.9027 17.7814 17.7814 21.0881 21.0881 occupation numbers 1.0000 1.0000 0.1604 0.1604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864 0.1984 ( 634 PWs) bands (ev): -3.5938 -3.5938 7.3864 7.3864 8.6085 8.6085 15.7098 15.7098 19.4965 19.4965 20.4559 20.4561 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864 0.3204 ( 640 PWs) bands (ev): -2.6956 -2.6956 5.5230 5.5230 8.3862 8.3862 15.0404 15.0404 16.9564 16.9564 20.9544 20.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864 0.4425 ( 640 PWs) bands (ev): -1.5225 -1.5225 3.2123 3.2123 9.2989 9.2989 14.5836 14.5836 14.9125 14.9125 20.7964 20.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864-0.5341 ( 638 PWs) bands (ev): -0.8844 -0.8844 2.2575 2.2575 9.7274 9.7274 14.1712 14.1712 14.4566 14.4566 20.7408 20.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864-0.4120 ( 641 PWs) bands (ev): -1.8221 -1.8221 3.7219 3.7219 9.0750 9.0750 14.6697 14.6697 15.3418 15.3418 20.8304 20.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864-0.2899 ( 637 PWs) bands (ev): -2.9546 -2.9546 6.1762 6.1762 8.1901 8.1901 15.1962 15.1962 17.5701 17.5701 20.9959 20.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1864-0.1679 ( 633 PWs) bands (ev): -3.7567 -3.7567 7.3086 7.3086 9.3088 9.3088 15.8684 15.8684 19.6108 19.6108 20.2775 20.2776 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0758 0.0000 ( 625 PWs) bands (ev): -4.6044 -4.6044 7.9860 7.9860 12.4562 12.4562 15.1359 15.1359 18.7505 18.7505 19.4206 19.4206 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0758 0.1221 ( 632 PWs) bands (ev): -4.3840 -4.3840 8.1394 8.1394 10.1038 10.1038 17.5064 17.5064 18.8443 18.8443 19.0001 19.0001 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0758 0.2442 ( 635 PWs) bands (ev): -3.7334 -3.7334 6.8560 6.8560 8.8792 8.8792 18.2367 18.2367 18.5247 18.5247 19.5512 19.5512 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0758 0.3662 ( 638 PWs) bands (ev): -2.7036 -2.7036 4.1880 4.1880 9.6935 9.6935 17.0773 17.0773 17.6169 17.6169 18.4938 18.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0758 0.4883 ( 637 PWs) bands (ev): -1.5540 -1.5540 2.1905 2.1905 10.5320 10.5320 15.4388 15.4388 17.2858 17.2858 18.3794 18.3794 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347 0.0458 ( 628 PWs) bands (ev): -4.6286 -4.6286 9.3274 9.3274 11.8647 11.8647 15.4215 15.4215 16.9411 16.9411 19.7469 19.7469 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347 0.1679 ( 633 PWs) bands (ev): -4.2446 -4.2446 8.6616 8.6616 9.8404 9.8404 16.2394 16.2394 18.3587 18.3587 20.1465 20.1465 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347 0.2899 ( 630 PWs) bands (ev): -3.4421 -3.4421 5.7804 5.7804 10.4224 10.4224 15.7099 15.7099 19.1489 19.1489 19.9181 19.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347 0.4120 ( 638 PWs) bands (ev): -2.3106 -2.3106 3.2782 3.2782 11.2879 11.2879 15.2528 15.2528 17.6369 17.6369 19.8642 19.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347 0.5341 ( 635 PWs) bands (ev): -1.3776 -1.3776 1.8113 1.8113 11.8782 11.8782 15.0605 15.0605 16.5889 16.5889 20.0421 20.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347-0.4425 ( 637 PWs) bands (ev): -2.0118 -2.0118 2.7662 2.7662 11.4940 11.4940 15.1767 15.1767 17.2507 17.2507 19.9341 19.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347-0.3204 ( 632 PWs) bands (ev): -3.1831 -3.1831 5.1029 5.1029 10.6283 10.6283 15.5772 15.5772 18.9591 18.9591 19.6909 19.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347-0.1984 ( 634 PWs) bands (ev): -4.0816 -4.0816 7.9429 7.9429 9.9255 9.9255 16.1238 16.1238 18.7138 18.7138 20.5168 20.5168 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0347-0.0763 ( 630 PWs) bands (ev): -4.5735 -4.5735 9.3560 9.3560 11.1930 11.1930 15.9551 15.9551 17.0276 17.0276 19.7439 19.7439 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178 0.1373 ( 633 PWs) bands (ev): -3.1110 -3.1110 10.3303 10.3303 10.8670 10.8670 11.5959 11.5959 16.7770 16.7770 17.8476 17.8477 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178 0.2594 ( 637 PWs) bands (ev): -2.4133 -2.4133 7.6554 7.6554 10.5319 10.5319 11.2890 11.2890 16.5720 16.5720 19.1407 19.1407 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178 0.3815 ( 643 PWs) bands (ev): -1.3525 -1.3525 5.0563 5.0563 9.8782 9.8782 11.9501 11.9501 16.1451 16.1451 19.3772 19.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178 0.5036 ( 644 PWs) bands (ev): -0.2566 -0.2566 3.2255 3.2255 9.5465 9.5465 12.4715 12.4715 16.1866 16.1866 17.9370 17.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178 0.6256 ( 643 PWs) bands (ev): -0.4806 -0.4806 3.5550 3.5550 9.5945 9.5945 12.3853 12.3853 16.1399 16.1399 18.2046 18.2046 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178-0.3510 ( 639 PWs) bands (ev): -1.6438 -1.6438 5.6597 5.6597 10.0167 10.0167 11.7757 11.7757 16.2138 16.2138 19.7536 19.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178-0.2289 ( 635 PWs) bands (ev): -2.6256 -2.6256 8.3635 8.3635 10.7000 10.7000 11.1890 11.1890 16.7112 16.7112 18.7125 18.7125 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178-0.1068 ( 634 PWs) bands (ev): -3.2201 -3.2201 10.4551 10.4551 11.3384 11.3384 11.8569 11.8569 16.5823 16.5823 17.7598 17.7598 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2178 0.0153 ( 632 PWs) bands (ev): -3.3845 -3.3845 10.3893 10.3893 12.1238 12.1238 12.9730 12.9730 16.2935 16.2935 16.8363 16.8363 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3283 0.1831 ( 634 PWs) bands (ev): -1.9471 -1.9471 9.1238 9.1238 10.2950 10.2950 12.1352 12.1352 14.7507 14.7507 16.2442 16.2442 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3283 0.3052 ( 640 PWs) bands (ev): -1.1057 -1.1057 7.5062 7.5062 8.2493 8.2493 11.9352 11.9352 14.9313 14.9313 18.2414 18.2415 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3283 0.4273 ( 646 PWs) bands (ev): 0.0346 0.0346 5.1544 5.1544 7.6450 7.6450 11.6431 11.6431 15.5795 15.5795 20.3119 20.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3283 0.5493 ( 639 PWs) bands (ev): 0.8209 0.8209 3.9527 3.9527 7.4429 7.4429 11.5168 11.5168 16.0435 16.0435 19.9560 19.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3283-0.0610 ( 636 PWs) bands (ev): -2.3804 -2.3804 10.1035 10.1035 12.0781 12.0781 12.4317 12.4317 14.8677 14.8677 15.7683 15.7683 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388 0.2289 ( 635 PWs) bands (ev): -0.3610 -0.3610 6.9310 6.9310 10.2185 10.2185 10.3348 10.3348 15.0606 15.0606 16.3086 16.3086 occupation numbers 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388 0.3510 ( 644 PWs) bands (ev): 0.6063 0.6063 6.0897 6.0897 7.8225 7.8225 9.5148 9.5148 16.8067 16.8067 17.6034 17.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388 0.4730 ( 642 PWs) bands (ev): 1.7455 1.7455 5.6074 5.6074 5.8032 5.8032 9.1041 9.1041 17.6653 17.6653 20.0695 20.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388 0.5951 ( 642 PWs) bands (ev): 1.9629 1.9629 5.4321 5.4321 5.6073 5.6073 9.0573 9.0573 17.7931 17.7931 20.6366 20.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388 0.7172 ( 645 PWs) bands (ev): 0.8925 0.8925 5.9363 5.9363 7.2404 7.2404 9.3803 9.3803 17.0615 17.0615 18.2008 18.2008 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388-0.2594 ( 635 PWs) bands (ev): -0.1516 -0.1516 6.6889 6.6889 9.7042 9.7042 10.0245 10.0245 15.5478 15.5478 16.4890 16.4890 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388-0.1373 ( 638 PWs) bands (ev): -0.8400 -0.8400 7.7458 7.7458 10.8191 10.8191 11.6281 11.6281 14.3997 14.3997 15.9938 15.9938 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388-0.0153 ( 636 PWs) bands (ev): -1.1100 -1.1100 8.6231 8.6231 11.1244 11.1244 11.3235 11.3235 15.8671 15.8671 16.3121 16.3121 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4388 0.1068 ( 639 PWs) bands (ev): -0.9477 -0.9477 8.0251 8.0251 10.9957 10.9957 11.6184 11.6184 14.7018 14.7018 15.9648 15.9648 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493 0.2747 ( 641 PWs) bands (ev): 1.6302 1.6302 4.8091 4.8091 7.8536 7.8536 10.6996 10.6996 14.5677 14.5677 17.7479 17.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493 0.3967 ( 638 PWs) bands (ev): 2.6819 2.6819 4.0980 4.0980 7.2053 7.2053 8.5395 8.5395 16.9576 16.9576 18.9821 18.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493 0.5188 ( 637 PWs) bands (ev): 3.5203 3.5203 3.9310 3.9310 6.9126 6.9126 6.9820 6.9820 19.4548 19.4548 19.6588 19.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493 0.6409 ( 638 PWs) bands (ev): 3.2179 3.2179 3.9205 3.9205 7.0116 7.0116 7.5933 7.5933 18.3039 18.3039 19.4058 19.4058 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8631 0.8631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493 0.7630 ( 642 PWs) bands (ev): 2.1274 2.1274 4.4016 4.4016 7.4894 7.4894 9.6322 9.6322 15.6559 15.6559 18.4428 18.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493-0.2136 ( 638 PWs) bands (ev): 1.2178 1.2178 5.3080 5.3080 8.2790 8.2790 11.2745 11.2745 14.1595 14.1595 16.8550 16.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493-0.0916 ( 642 PWs) bands (ev): 0.6894 0.6894 6.4702 6.4702 9.1405 9.1405 10.1050 10.1050 15.1475 15.1475 16.2275 16.2275 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493 0.0305 ( 641 PWs) bands (ev): 0.5823 0.5823 6.9312 6.9312 9.3996 9.3996 9.5176 9.5176 14.6965 14.6965 17.5047 17.5047 occupation numbers 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5493 0.1526 ( 640 PWs) bands (ev): 0.9022 0.9022 5.8782 5.8782 8.7302 8.7302 10.8682 10.8682 14.9204 14.9204 15.9217 15.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599 0.3204 ( 644 PWs) bands (ev): 2.6665 2.6665 4.0413 4.0413 6.1142 6.1142 11.2807 11.2807 14.3579 14.3579 17.8035 17.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599 0.4425 ( 644 PWs) bands (ev): 2.0916 2.0916 5.1301 5.1301 5.5858 5.5858 9.7128 9.7128 16.5613 16.5613 20.2421 20.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599 0.5646 ( 641 PWs) bands (ev): 1.9313 1.9313 5.4228 5.4228 5.7230 5.7230 8.8878 8.8878 18.1664 18.1664 20.5677 20.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599 0.6867 ( 642 PWs) bands (ev): 2.1977 2.1977 4.8547 4.8547 5.6821 5.6821 10.1388 10.1388 15.9050 15.9050 19.7463 19.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599 0.8088 ( 642 PWs) bands (ev): 2.8662 2.8662 3.8049 3.8049 6.3006 6.3006 11.3396 11.3396 14.2586 14.2586 17.1352 17.1352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599-0.1679 ( 640 PWs) bands (ev): 2.9772 2.9772 3.9842 3.9842 7.1893 7.1893 9.7222 9.7222 14.6743 14.6743 16.2369 16.2369 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599-0.0458 ( 649 PWs) bands (ev): 2.6251 2.6251 5.1121 5.1121 7.9067 7.9067 8.0563 8.0563 13.1698 13.1698 18.8365 18.8366 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599 0.0763 ( 649 PWs) bands (ev): 2.6768 2.6768 4.8693 4.8693 7.8198 7.8198 8.3339 8.3339 13.4171 13.4171 18.3036 18.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6599 0.1984 ( 641 PWs) bands (ev): 3.1113 3.1113 3.7137 3.7137 6.9544 6.9544 10.2320 10.2320 15.1513 15.1513 15.6490 15.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7704 0.3662 ( 643 PWs) bands (ev): 0.6818 0.6818 5.0268 5.0268 6.7612 6.7612 11.7994 11.7994 14.7955 14.7955 18.1135 18.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7704 0.4883 ( 644 PWs) bands (ev): 0.2499 0.2499 4.6314 4.6314 7.7816 7.7816 11.3403 11.3403 16.3133 16.3133 20.5249 20.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7704 0.8545 ( 646 PWs) bands (ev): 1.5229 1.5229 5.7148 5.7148 5.8719 5.8719 9.7446 9.7446 15.1393 15.1393 16.7363 16.7363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7704-0.1221 ( 647 PWs) bands (ev): 2.6769 2.6769 5.2002 5.2002 6.6879 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15.9269 19.7106 19.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453 0.2289 ( 643 PWs) bands (ev): -0.5704 -0.5704 4.9403 4.9403 8.9975 8.9975 10.1745 10.1745 16.3278 16.3278 17.8025 17.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453 0.3510 ( 643 PWs) bands (ev): 0.4143 0.4143 5.7756 5.7756 7.5183 7.5183 8.2617 8.2617 13.8401 13.8401 20.0940 20.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453-0.6256 ( 644 PWs) bands (ev): 1.6002 1.6002 5.3407 5.3407 6.8046 6.8046 7.7982 7.7982 11.9555 11.9555 21.4049 21.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4453-0.5036 ( 646 PWs) bands (ev): 1.8354 1.8354 5.0189 5.0189 6.9405 6.9405 7.7518 7.7518 11.6927 11.6927 21.3977 21.3977 occupation 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1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3348 0.1526 ( 639 PWs) bands (ev): -2.2230 -2.2230 4.6642 4.6642 10.9377 10.9377 12.5338 12.5338 18.0518 18.0518 19.4249 19.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3348 0.2747 ( 643 PWs) bands (ev): -1.4722 -1.4722 5.3217 5.3217 8.0869 8.0869 11.6330 11.6330 15.4622 15.4622 21.1954 21.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3348 0.3967 ( 646 PWs) bands (ev): -0.3681 -0.3681 5.3704 5.3704 6.4530 6.4530 10.9870 10.9870 13.0462 13.0462 22.9282 22.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3348-0.5799 ( 640 PWs) bands (ev): 0.6859 0.6859 3.7828 3.7828 7.1415 7.1415 10.7013 10.7013 11.6236 11.6236 22.8320 22.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3348-0.4578 ( 639 PWs) bands (ev): 0.2324 0.2324 4.4310 4.4310 6.8443 6.8443 10.7964 10.7964 12.1507 12.1507 22.8905 22.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3348-0.3357 ( 647 PWs) bands (ev): -0.9549 -0.9549 5.7007 5.7007 6.8329 6.8329 11.2687 11.2687 14.1759 14.1759 22.3191 22.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3348-0.2136 ( 641 PWs) bands (ev): -1.8982 -1.8982 4.9544 4.9544 9.4875 9.4875 12.0643 12.0643 16.8394 16.8394 20.1183 20.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243-0.0458 ( 627 PWs) bands (ev): -3.4313 -3.4313 4.8867 4.8867 12.7536 12.7536 15.6068 15.6068 17.7446 17.7446 20.7248 20.7248 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243 0.0763 ( 628 PWs) bands (ev): -3.3762 -3.3762 4.9364 4.9364 12.1075 12.1075 15.7143 15.7143 18.1613 18.1613 20.4902 20.4902 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243 0.1984 ( 640 PWs) bands (ev): -2.8849 -2.8849 5.3696 5.3696 9.1122 9.1122 15.2315 15.2315 17.6710 17.6710 20.6603 20.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243 0.3204 ( 644 PWs) bands (ev): -1.9862 -1.9862 5.8324 5.8324 6.6078 6.6078 14.5092 14.5092 14.9426 14.9426 20.9804 20.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243 0.4425 ( 644 PWs) bands (ev): -0.8086 -0.8086 3.8430 3.8430 7.2407 7.2407 12.8041 12.8041 14.0371 14.0371 20.7083 20.7083 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243-0.5341 ( 640 PWs) bands (ev): -0.1619 -0.1619 2.8903 2.8903 7.6853 7.6853 12.0290 12.0290 13.9019 13.9019 20.6158 20.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243-0.4120 ( 642 PWs) bands (ev): -1.1102 -1.1102 4.3439 4.3439 7.0155 7.0155 13.2527 13.2527 14.1263 14.1263 20.7665 20.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8250 0.8250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243-0.2899 ( 641 PWs) bands (ev): -2.2455 -2.2455 5.8448 5.8448 7.0420 7.0420 14.6750 14.6750 15.5851 15.5851 21.0367 21.0367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.4024 0.4024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2243-0.1679 ( 634 PWs) bands (ev): -3.0477 -3.0477 5.2284 5.2284 9.8628 9.8628 15.4157 15.4157 18.3803 18.3803 20.1715 20.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1138 0.0000 ( 623 PWs) bands (ev): -4.0015 -4.0015 5.7434 5.7434 12.8952 12.8952 15.6407 15.6407 18.8775 18.8775 20.3819 20.3819 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1138 0.1221 ( 623 PWs) bands (ev): -3.7812 -3.7812 5.9354 5.9354 10.5734 10.5734 17.7346 17.7347 18.4476 18.4476 20.3390 20.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1138 0.2442 ( 639 PWs) bands (ev): -3.1310 -3.1310 6.4091 6.4091 7.6360 7.6360 17.4196 17.4196 17.6733 17.6733 18.7153 18.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1138 0.3662 ( 647 PWs) bands (ev): -2.1006 -2.1006 4.7150 4.7150 7.5214 7.5214 14.8933 14.8933 17.0414 17.0414 18.4318 18.4318 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1138 0.4883 ( 644 PWs) bands (ev): -0.9456 -0.9456 2.7377 2.7377 8.3907 8.3907 13.1595 13.1595 16.7050 16.7050 18.1931 18.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033 0.0458 ( 627 PWs) bands (ev): -4.1405 -4.1405 7.0132 7.0132 12.2370 12.2370 15.5852 15.5852 17.5113 17.5113 21.1225 21.1225 occupation numbers 1.0000 1.0000 0.8482 0.8482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033 0.1679 ( 633 PWs) bands (ev): -3.7567 -3.7567 7.3086 7.3086 9.3088 9.3088 15.8684 15.8684 19.6108 19.6108 20.2776 20.2776 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033 0.2899 ( 637 PWs) bands (ev): -2.9546 -2.9546 6.1762 6.1762 8.1901 8.1901 15.1962 15.1962 17.5701 17.5701 20.9959 20.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033 0.4120 ( 641 PWs) bands (ev): -1.8221 -1.8221 3.7219 3.7219 9.0750 9.0750 14.6697 14.6697 15.3418 15.3418 20.8304 20.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033 0.5341 ( 638 PWs) bands (ev): -0.8844 -0.8844 2.2575 2.2575 9.7274 9.7274 14.1712 14.1712 14.4566 14.4566 20.7408 20.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033-0.4425 ( 640 PWs) bands (ev): -1.5225 -1.5225 3.2123 3.2123 9.2989 9.2989 14.5836 14.5836 14.9125 14.9125 20.7964 20.7965 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033-0.3204 ( 640 PWs) bands (ev): -2.6956 -2.6956 5.5230 5.5230 8.3862 8.3862 15.0404 15.0404 16.9564 16.9564 20.9544 20.9544 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033-0.1984 ( 634 PWs) bands (ev): -3.5938 -3.5938 7.3864 7.3864 8.6085 8.6085 15.7098 15.7098 19.4965 19.4965 20.4559 20.4559 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0033-0.0763 ( 630 PWs) bands (ev): -4.0854 -4.0854 7.0592 7.0592 11.5665 11.5665 15.9027 15.9027 17.7814 17.7814 21.0881 21.0881 occupation numbers 1.0000 1.0000 0.1604 0.1604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073 0.0916 ( 631 PWs) bands (ev): -3.8436 -3.8436 8.6520 8.6520 11.3498 11.3498 13.9279 13.9279 17.6202 17.6202 19.5129 19.5130 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073 0.2136 ( 631 PWs) bands (ev): -3.2998 -3.2998 8.1196 8.1196 9.3187 9.3187 13.1723 13.1723 19.3867 19.3867 20.0176 20.0176 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073 0.3357 ( 638 PWs) bands (ev): -2.3579 -2.3579 5.4164 5.4164 9.9978 9.9978 12.4372 12.4372 17.9855 17.9855 19.8083 19.8083 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073 0.4578 ( 641 PWs) bands (ev): -1.1822 -1.1822 3.1930 3.1930 10.8424 10.8424 12.0049 12.0049 16.3025 16.3025 19.3691 19.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073 0.5799 ( 640 PWs) bands (ev): -0.7418 -0.7418 2.5409 2.5409 11.0955 11.0955 11.9284 11.9284 15.8552 15.8552 19.2718 19.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073-0.3967 ( 641 PWs) bands (ev): -1.7745 -1.7745 4.2068 4.2068 10.4385 10.4385 12.1758 12.1758 17.0623 17.0623 19.5573 19.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073-0.2747 ( 633 PWs) bands (ev): -2.8740 -2.8740 6.7498 6.7498 9.5953 9.5953 12.7763 12.7763 18.9144 18.9144 19.9906 19.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073-0.1526 ( 632 PWs) bands (ev): -3.6248 -3.6248 8.7578 8.7578 9.9191 9.9191 13.5852 13.5852 18.7115 18.7115 20.2679 20.2679 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1073-0.0305 ( 633 PWs) bands (ev): -3.9537 -3.9537 8.5711 8.5711 12.6054 12.6054 14.0170 14.0170 16.6167 16.6167 18.9592 18.9593 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2904 0.1831 ( 632 PWs) bands (ev): -1.5825 -1.5825 8.3547 8.3547 10.2823 10.2823 10.9139 10.9139 15.0381 15.0381 16.0556 16.0556 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2904 0.3052 ( 638 PWs) bands (ev): -0.7420 -0.7420 7.4038 7.4038 7.8718 7.8718 11.2026 11.2026 14.8288 14.8288 17.7593 17.7593 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2904 0.4273 ( 643 PWs) bands (ev): 0.3981 0.3981 5.4838 5.4838 6.8504 6.8504 11.7212 11.7212 14.7386 14.7386 18.4215 18.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2904 0.5493 ( 647 PWs) bands (ev): 1.1861 1.1861 4.2872 4.2872 6.6434 6.6434 11.9160 11.9160 14.9644 14.9644 17.5781 17.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2904-0.0610 ( 634 PWs) bands (ev): -2.0154 -2.0154 9.3352 9.3352 10.2601 10.2601 12.2407 12.2407 15.0337 15.0337 16.2993 16.2993 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009 0.2289 ( 641 PWs) bands (ev): -0.1189 -0.1189 6.2002 6.2002 10.4771 10.4771 11.0973 11.0973 14.0208 14.0208 15.1351 15.1351 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009 0.3510 ( 643 PWs) bands (ev): 0.8474 0.8474 5.3583 5.3583 8.0306 8.0306 10.5402 10.5402 14.9357 14.9357 17.1686 17.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009 0.4730 ( 644 PWs) bands (ev): 1.9853 1.9853 4.9007 4.9007 5.9952 5.9952 10.1871 10.1871 15.7717 15.7717 19.5127 19.5127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009 0.5951 ( 642 PWs) bands (ev): 2.2024 2.2024 4.8524 4.8524 5.6731 5.6731 10.1457 10.1457 15.9119 15.9119 19.7426 19.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009 0.7172 ( 643 PWs) bands (ev): 1.1333 1.1333 5.2055 5.2055 7.4513 7.4513 10.4267 10.4267 15.1574 15.1574 17.8071 17.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009-0.2594 ( 639 PWs) bands (ev): 0.0902 0.0902 5.9579 5.9579 9.8822 9.8822 10.9473 10.9473 14.2713 14.2713 15.4979 15.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009-0.1373 ( 639 PWs) bands (ev): -0.5974 -0.5974 7.0119 7.0119 11.3104 11.3104 11.5894 11.5894 13.7541 13.7541 14.9265 14.9265 occupation numbers 1.0000 1.0000 0.8603 0.8603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009-0.0153 ( 637 PWs) bands (ev): -0.8672 -0.8672 7.8671 7.8671 10.6762 10.6762 11.6507 11.6507 14.4825 14.4825 16.3079 16.3079 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4009 0.1068 ( 635 PWs) bands (ev): -0.7051 -0.7051 7.2877 7.2877 11.2375 11.2375 11.5840 11.5840 14.0119 14.0119 15.1552 15.1552 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114 0.2747 ( 647 PWs) bands (ev): 1.7492 1.7492 4.3288 4.3288 8.5354 8.5354 10.7554 10.7554 14.2543 14.2543 16.8559 16.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114 0.3967 ( 644 PWs) bands (ev): 2.7904 2.7904 3.6288 3.6288 7.8986 7.8986 8.6445 8.6445 16.5816 16.5816 17.8210 17.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114 0.5188 ( 636 PWs) bands (ev): 3.2231 3.2231 3.8660 3.8660 7.0905 7.0905 7.6132 7.6132 18.2566 18.2566 19.2302 19.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114 0.6409 ( 640 PWs) bands (ev): 3.2163 3.2163 3.5608 3.5608 7.6800 7.6800 7.7305 7.7305 17.7353 17.7353 18.4191 18.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114 0.7630 ( 644 PWs) bands (ev): 2.2446 2.2446 3.9238 3.9238 8.1783 8.1783 9.7262 9.7262 15.3134 15.3134 17.3206 17.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114-0.2136 ( 641 PWs) bands (ev): 1.3376 1.3376 4.8244 4.8244 8.9499 8.9499 11.1832 11.1832 13.9697 13.9697 16.4226 16.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114-0.0916 ( 639 PWs) bands (ev): 0.8097 0.8097 5.9654 5.9654 9.6485 9.6485 9.9785 9.9785 15.5053 15.5053 15.9181 15.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114 0.0305 ( 641 PWs) bands (ev): 0.7027 0.7027 6.4030 6.4030 9.2125 9.2125 10.0851 10.0851 15.1930 15.1930 16.2257 16.2257 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5114 0.1526 ( 642 PWs) bands (ev): 1.0223 1.0223 5.3880 5.3880 9.3805 9.3805 10.6457 10.6457 14.8088 14.8088 15.9900 15.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.3204 ( 644 PWs) bands (ev): 2.6665 2.6665 4.0413 4.0413 6.1142 6.1142 11.2807 11.2807 14.3579 14.3579 17.8035 17.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.4425 ( 644 PWs) bands (ev): 2.0916 2.0916 5.1301 5.1301 5.5858 5.5858 9.7128 9.7128 16.5613 16.5613 20.2421 20.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.5646 ( 641 PWs) bands (ev): 1.9313 1.9313 5.4228 5.4228 5.7230 5.7230 8.8878 8.8878 18.1664 18.1664 20.5677 20.5678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.6867 ( 642 PWs) bands (ev): 2.1977 2.1977 4.8547 4.8547 5.6821 5.6821 10.1388 10.1388 15.9050 15.9050 19.7463 19.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.8088 ( 642 PWs) bands (ev): 2.8662 2.8662 3.8049 3.8049 6.3006 6.3006 11.3396 11.3396 14.2586 14.2586 17.1352 17.1352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219-0.1679 ( 640 PWs) bands (ev): 2.9772 2.9772 3.9842 3.9842 7.1893 7.1893 9.7222 9.7222 14.6743 14.6743 16.2369 16.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219-0.0458 ( 649 PWs) bands (ev): 2.6251 2.6251 5.1121 5.1121 7.9067 7.9067 8.0563 8.0563 13.1698 13.1698 18.8365 18.8366 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.0763 ( 649 PWs) bands (ev): 2.6768 2.6768 4.8693 4.8693 7.8198 7.8198 8.3339 8.3339 13.4171 13.4171 18.3037 18.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6219 0.1984 ( 641 PWs) bands (ev): 3.1113 3.1113 3.7137 3.7137 6.9544 6.9544 10.2320 10.2320 15.1513 15.1513 15.6490 15.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7325 0.3662 ( 647 PWs) bands (ev): 1.1807 1.1807 4.2971 4.2971 6.6450 6.6450 11.9082 11.9082 14.9584 14.9584 17.5818 17.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7325 0.4883 ( 645 PWs) bands (ev): 0.7473 0.7473 3.8994 3.8994 7.6685 7.6685 11.2538 11.2538 16.5945 16.5945 20.7153 20.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7325 0.8545 ( 643 PWs) bands (ev): 2.0270 2.0270 5.0493 5.0493 5.6944 5.6944 10.0447 10.0447 14.6775 14.6775 16.5984 16.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7325-0.1221 ( 642 PWs) bands (ev): 3.1973 3.1973 5.0969 5.0969 5.9911 5.9911 7.7981 7.7981 12.4140 12.4140 19.3697 19.3697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7325 0.0000 ( 637 PWs) bands (ev): 4.0461 4.0461 4.9419 4.9419 6.5121 6.5121 6.5387 6.5387 11.4287 11.4287 21.5543 21.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.4120 ( 644 PWs) bands (ev): -0.2614 -0.2614 3.2345 3.2345 9.5487 9.5487 12.4635 12.4635 16.1807 16.1807 17.9405 17.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.5341 ( 635 PWs) bands (ev): -0.5355 -0.5355 2.9819 2.9819 10.2961 10.2961 13.1075 13.1075 16.7443 16.7443 19.4705 19.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.6562 ( 642 PWs) bands (ev): -0.3708 -0.3708 3.1339 3.1339 9.7985 9.7985 12.8554 12.8554 16.0792 16.0792 18.7494 18.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.7782 ( 645 PWs) bands (ev): 0.2263 0.2263 3.6777 3.6777 8.7857 8.7857 10.6823 10.6823 15.5114 15.5114 17.4873 17.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.9003 ( 643 PWs) bands (ev): 1.2218 1.2218 4.5433 4.5433 7.8801 7.8801 8.2208 8.2208 12.7926 12.7926 19.9940 19.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430-0.0763 ( 651 PWs) bands (ev): 2.4462 2.4462 5.4523 5.4523 5.9951 5.9951 7.5606 7.5606 10.8735 10.8735 22.7511 22.7512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.0458 ( 653 PWs) bands (ev): 2.6987 2.6987 5.5469 5.5469 5.7027 5.7027 7.5079 7.5079 10.6100 10.6100 23.2635 23.2638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.1679 ( 643 PWs) bands (ev): 1.5212 1.5212 4.7876 4.7876 7.4536 7.4536 7.9091 7.9091 12.2152 12.2152 20.6894 20.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8430 0.2899 ( 641 PWs) bands (ev): 0.4404 0.4404 3.8689 3.8689 8.5510 8.5510 10.0316 10.0316 14.7840 14.7840 18.0516 18.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727-0.0916 ( 639 PWs) bands (ev): -1.5547 -1.5547 2.8618 2.8618 12.5287 12.5287 13.0216 13.0216 17.9089 17.9089 19.0118 19.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727 0.0305 ( 634 PWs) bands (ev): -1.6648 -1.6648 2.7599 2.7599 12.8855 12.8855 13.8810 13.8810 17.8516 17.8516 18.7745 18.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727 0.1526 ( 640 PWs) bands (ev): -1.3354 -1.3354 3.0636 3.0636 11.5180 11.5180 12.2656 12.2656 17.0644 17.0644 18.9338 18.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727 0.2747 ( 644 PWs) bands (ev): -0.5812 -0.5812 3.7449 3.7449 8.7553 8.7553 11.3207 11.3207 14.0852 14.0852 21.0159 21.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727 0.3967 ( 641 PWs) bands (ev): 0.5350 0.5350 4.6804 4.6804 6.2630 6.2630 10.6648 10.6648 11.5995 11.5995 23.4404 23.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727-0.5799 ( 645 PWs) bands (ev): 1.6273 1.6273 4.4884 4.4884 5.5278 5.5278 10.1575 10.1575 10.3757 10.3757 23.6821 23.6822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727-0.4578 ( 649 PWs) bands (ev): 1.1509 1.1509 4.9873 4.9873 5.4006 5.4006 10.4697 10.4697 10.6918 10.6918 23.7159 23.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727-0.3357 ( 641 PWs) bands (ev): -0.0598 -0.0598 4.1980 4.1980 7.4478 7.4478 10.9506 10.9506 12.7553 12.7553 22.2612 22.2613 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3727-0.2136 ( 643 PWs) bands (ev): -1.0094 -1.0094 3.3610 3.3610 10.1363 10.1363 11.7627 11.7627 15.5441 15.5441 19.8699 19.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622-0.0458 ( 632 PWs) bands (ev): -2.5604 -2.5604 3.0568 3.0568 13.3200 13.3200 15.5044 15.5044 18.1710 18.1710 19.8762 19.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622 0.0763 ( 632 PWs) bands (ev): -2.5052 -2.5052 3.1077 3.1077 12.7122 12.7122 15.4984 15.4984 18.5594 18.5594 19.3390 19.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622 0.1984 ( 639 PWs) bands (ev): -2.0132 -2.0132 3.5581 3.5581 9.7972 9.7972 14.8713 14.8713 16.0950 16.0950 20.6640 20.6640 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622 0.3204 ( 642 PWs) bands (ev): -1.1115 -1.1115 4.3511 4.3511 7.0086 7.0086 13.2539 13.2539 14.1265 14.1265 20.7661 20.7661 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8873 0.8873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622 0.4425 ( 639 PWs) bands (ev): 0.0785 0.0785 4.5391 4.5391 5.4804 5.4804 11.0698 11.0698 13.6397 13.6397 20.4669 20.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622-0.5341 ( 636 PWs) bands (ev): 0.7454 0.7454 3.6245 3.6245 5.8761 5.8761 10.2802 10.2802 13.5024 13.5024 20.3663 20.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622-0.4120 ( 639 PWs) bands (ev): -0.2279 -0.2279 4.8481 4.8481 5.4464 5.4464 11.5280 11.5280 13.7303 13.7303 20.5303 20.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622-0.2899 ( 645 PWs) bands (ev): -1.3719 -1.3719 4.1286 4.1286 7.6689 7.6689 13.9155 13.9155 14.2967 14.2967 20.8337 20.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2622-0.1679 ( 638 PWs) bands (ev): -2.1763 -2.1763 3.4097 3.4097 10.5376 10.5376 15.0697 15.0697 16.8647 16.8647 20.3335 20.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1517-0.0000 ( 619 PWs) bands (ev): -3.1984 -3.1984 3.7455 3.7455 13.4350 13.4351 16.2187 16.2187 18.4478 18.4478 21.0953 21.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1517 0.1221 ( 629 PWs) bands (ev): -2.9781 -2.9781 3.9468 3.9468 11.2042 11.2042 17.9168 17.9169 18.0124 18.0124 18.6892 18.6893 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1517 0.2442 ( 641 PWs) bands (ev): -2.3275 -2.3275 4.5279 4.5279 8.2163 8.2163 15.5992 15.5992 17.2246 17.2246 18.5057 18.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1517 0.3662 ( 640 PWs) bands (ev): -1.2943 -1.2943 5.1304 5.1304 5.8413 5.8413 12.9839 12.9839 16.5856 16.5856 18.1350 18.1350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1517 0.4883 ( 638 PWs) bands (ev): -0.1266 -0.1266 3.4406 3.4406 6.4421 6.4421 11.2007 11.2007 16.2454 16.2454 17.8556 17.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412 0.0458 ( 627 PWs) bands (ev): -3.4313 -3.4313 4.8867 4.8867 12.7536 12.7536 15.6068 15.6068 17.7446 17.7446 20.7248 20.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412 0.1679 ( 634 PWs) bands (ev): -3.0477 -3.0477 5.2284 5.2284 9.8628 9.8628 15.4157 15.4157 18.3803 18.3803 20.1715 20.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412 0.2899 ( 641 PWs) bands (ev): -2.2455 -2.2455 5.8448 5.8448 7.0420 7.0420 14.6750 14.6750 15.5851 15.5851 21.0367 21.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.4024 0.4024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412 0.4120 ( 642 PWs) bands (ev): -1.1102 -1.1102 4.3439 4.3439 7.0155 7.0155 13.2527 13.2527 14.1263 14.1263 20.7665 20.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8250 0.8250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412 0.5341 ( 640 PWs) bands (ev): -0.1619 -0.1619 2.8903 2.8903 7.6853 7.6853 12.0290 12.0290 13.9019 13.9019 20.6158 20.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412-0.4425 ( 644 PWs) bands (ev): -0.8086 -0.8086 3.8430 3.8430 7.2407 7.2407 12.8041 12.8041 14.0371 14.0371 20.7083 20.7083 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412-0.3204 ( 644 PWs) bands (ev): -1.9862 -1.9862 5.8324 5.8324 6.6078 6.6078 14.5092 14.5092 14.9426 14.9426 20.9804 20.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412-0.1984 ( 640 PWs) bands (ev): -2.8849 -2.8849 5.3696 5.3696 9.1122 9.1122 15.2315 15.2315 17.6710 17.6710 20.6603 20.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0412-0.0763 ( 628 PWs) bands (ev): -3.3762 -3.3762 4.9364 4.9364 12.1075 12.1075 15.7143 15.7143 18.1613 18.1613 20.4902 20.4902 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693 0.0916 ( 634 PWs) bands (ev): -3.2425 -3.2425 6.4469 6.4469 11.7913 11.7913 13.4005 13.4005 18.0618 18.0618 19.1900 19.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693 0.2136 ( 636 PWs) bands (ev): -2.6991 -2.6991 6.8861 6.8861 8.8712 8.8712 12.5542 12.5542 18.4729 18.4729 20.2378 20.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693 0.3357 ( 644 PWs) bands (ev): -1.7572 -1.7572 5.9157 5.9157 7.8790 7.8790 11.7809 11.7809 16.0232 16.0232 21.2278 21.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693 0.4578 ( 644 PWs) bands (ev): -0.5783 -0.5783 3.7368 3.7368 8.7628 8.7628 11.3202 11.3202 14.0828 14.0828 21.0210 21.0210 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693 0.5799 ( 640 PWs) bands (ev): -0.1339 -0.1339 3.0849 3.0849 9.0563 9.0563 11.2280 11.2280 13.5781 13.5781 20.9504 20.9505 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693-0.3967 ( 645 PWs) bands (ev): -1.1730 -1.1730 4.7414 4.7414 8.3226 8.3226 11.5058 11.5058 14.9424 14.9424 21.1414 21.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693-0.2747 ( 645 PWs) bands (ev): -2.2734 -2.2734 6.9483 6.9483 7.7453 7.7453 12.1363 12.1363 17.2385 17.2385 20.9673 20.9673 occupation numbers 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693-0.1526 ( 633 PWs) bands (ev): -3.0238 -3.0238 6.6330 6.6330 10.3298 10.3298 13.0002 13.0002 18.8597 18.8597 20.1340 20.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0693-0.0305 ( 635 PWs) bands (ev): -3.3524 -3.3524 6.3511 6.3511 12.9848 12.9848 13.5900 13.5900 17.2059 17.2059 18.4212 18.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799 0.1373 ( 635 PWs) bands (ev): -2.6259 -2.6259 8.3680 8.3680 10.7001 10.7001 11.1850 11.1850 16.7055 16.7055 18.7167 18.7167 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799 0.2594 ( 638 PWs) bands (ev): -1.9289 -1.9289 7.9823 7.9823 9.1236 9.1236 9.9117 9.9117 17.8421 17.8422 18.4499 18.4500 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799 0.3815 ( 645 PWs) bands (ev): -0.8682 -0.8682 5.4894 5.4894 9.1079 9.1079 9.9734 9.9734 16.6777 16.6777 17.9943 17.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799 0.5036 ( 645 PWs) bands (ev): 0.2308 0.2308 3.6683 3.6683 8.7847 8.7847 10.6904 10.6904 15.5080 15.5080 17.4925 17.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799 0.6256 ( 644 PWs) bands (ev): 0.0056 0.0056 3.9976 3.9976 8.8327 8.8327 10.5578 10.5578 15.7147 15.7147 17.5596 17.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799-0.3510 ( 644 PWs) bands (ev): -1.1596 -1.1596 6.0849 6.0849 9.2255 9.2255 9.7815 9.7815 17.0224 17.0224 18.2197 18.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799-0.2289 ( 637 PWs) bands (ev): -2.1410 -2.1410 8.4600 8.4600 9.1805 9.1805 10.1309 10.1309 17.8516 17.8516 18.3301 18.3301 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799-0.1068 ( 638 PWs) bands (ev): -2.7349 -2.7349 8.2846 8.2846 10.9885 10.9885 11.8079 11.8079 16.3848 16.3848 18.6142 18.6142 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1799 0.0153 ( 637 PWs) bands (ev): -2.8991 -2.8991 8.1521 8.1521 11.4750 11.4750 13.1080 13.1080 16.2911 16.2911 17.1643 17.1643 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630 0.2289 ( 639 PWs) bands (ev): 0.3583 0.3583 5.3872 5.3872 10.5339 10.5339 11.0479 11.0479 13.5792 13.5792 14.7751 14.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630 0.3510 ( 643 PWs) bands (ev): 1.3224 1.3224 4.5420 4.5420 8.4336 8.4336 11.1822 11.1822 13.8130 13.8130 16.5008 16.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630 0.4730 ( 646 PWs) bands (ev): 2.4558 2.4558 4.0869 4.0869 6.4248 6.4248 11.2849 11.2849 14.2513 14.2513 17.9226 17.9226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630 0.5951 ( 644 PWs) bands (ev): 2.6708 2.6708 4.0403 4.0403 6.1048 6.1048 11.2875 11.2875 14.3638 14.3638 17.8006 17.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630 0.7172 ( 643 PWs) bands (ev): 1.6076 1.6076 4.3891 4.3891 7.8658 7.8658 11.2290 11.2290 13.8859 13.8859 17.0950 17.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630-0.2594 ( 640 PWs) bands (ev): 0.5670 0.5670 5.1439 5.1439 10.1565 10.1565 10.9978 10.9978 13.6921 13.6921 14.9755 14.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630-0.1373 ( 641 PWs) bands (ev): -0.1192 -0.1192 6.2014 6.2014 10.4823 10.4823 11.0897 11.0897 14.0208 14.0208 15.1370 15.1370 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630-0.0153 ( 634 PWs) bands (ev): -0.3885 -0.3885 7.0519 7.0519 10.0632 10.0632 10.3211 10.3211 15.1807 15.1807 16.6169 16.6169 occupation numbers 1.0000 1.0000 0.2456 0.2456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.3630 0.1068 ( 641 PWs) bands (ev): -0.2266 -0.2266 6.4770 6.4770 10.4204 10.4204 10.7835 10.7835 14.4648 14.4648 15.4482 15.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735 0.2747 ( 646 PWs) bands (ev): 2.1006 2.1006 3.4820 3.4820 9.9187 9.9187 10.8943 10.8943 13.6064 13.6064 15.0797 15.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735 0.3967 ( 642 PWs) bands (ev): 2.7000 2.7000 3.2210 3.2210 8.9487 8.9487 9.3584 9.3584 15.3798 15.3798 16.3746 16.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735 0.5188 ( 644 PWs) bands (ev): 2.4117 2.4117 4.1771 4.1771 7.4149 7.4149 9.0935 9.0935 16.2571 16.2571 18.5567 18.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735 0.6409 ( 643 PWs) bands (ev): 2.5136 2.5136 3.7638 3.7638 8.0200 8.0200 9.1830 9.1830 15.9447 15.9447 17.5617 17.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735 0.7630 ( 642 PWs) bands (ev): 2.5741 2.5741 3.0976 3.0976 9.6094 9.6094 9.9973 9.9973 14.4843 14.4843 15.5399 15.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735-0.2136 ( 647 PWs) bands (ev): 1.6928 1.6928 3.9741 3.9741 10.2253 10.2253 10.9457 10.9457 13.6301 13.6301 14.8833 14.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735-0.0916 ( 644 PWs) bands (ev): 1.1672 1.1672 5.1018 5.1018 9.1583 9.1583 10.9990 10.9990 14.2997 14.2997 16.2064 16.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735 0.0305 ( 639 PWs) bands (ev): 1.0605 1.0605 5.5243 5.5243 8.5797 8.5797 11.1553 11.1553 14.4058 14.4058 16.4040 16.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.4735 0.1526 ( 643 PWs) bands (ev): 1.3791 1.3791 4.5335 4.5335 9.9674 9.9674 10.7591 10.7591 14.1367 14.1367 15.2868 15.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840 0.3204 ( 644 PWs) bands (ev): 1.8983 1.8983 4.2626 4.2626 7.3380 7.3380 11.2529 11.2529 13.9865 13.9865 17.6226 17.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840 0.4425 ( 643 PWs) bands (ev): 1.3179 1.3179 5.3563 5.3563 6.8205 6.8205 9.9099 9.9099 16.0297 16.0297 18.6540 18.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840 0.5646 ( 645 PWs) bands (ev): 1.1571 1.1571 5.9264 5.9264 6.6824 6.6824 9.0985 9.0985 17.6989 17.6989 18.7824 18.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840 0.6867 ( 640 PWs) bands (ev): 1.4245 1.4245 5.0801 5.0801 6.9158 6.9158 10.3217 10.3217 15.3724 15.3724 18.4496 18.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840 0.8088 ( 644 PWs) bands (ev): 2.1048 2.1048 4.0191 4.0191 7.5191 7.5191 11.1340 11.1340 14.0453 14.0453 17.2865 17.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840-0.1679 ( 642 PWs) bands (ev): 3.0430 3.0430 3.3619 3.3619 8.3278 8.3278 9.2746 9.2746 15.4355 15.4355 16.2390 16.2390 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840-0.0458 ( 642 PWs) bands (ev): 2.8546 2.8546 4.2821 4.2821 7.4099 7.4099 9.2297 9.2297 14.1881 14.1881 16.9269 16.9269 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840 0.0763 ( 643 PWs) bands (ev): 2.9036 2.9036 4.0576 4.0576 7.7175 7.7175 9.1047 9.1047 14.4125 14.4125 16.9296 16.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.5840 0.1984 ( 645 PWs) bands (ev): 2.8336 2.8336 3.4391 3.4391 8.1367 8.1367 9.7697 9.7697 15.3832 15.3832 16.1532 16.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.6945 0.3662 ( 643 PWs) bands (ev): 0.6818 0.6818 5.0268 5.0268 6.7612 6.7612 11.7994 11.7994 14.7955 14.7955 18.1135 18.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.6945 0.4883 ( 644 PWs) bands (ev): 0.2499 0.2499 4.6314 4.6314 7.7816 7.7816 11.3403 11.3403 16.3133 16.3133 20.5248 20.5249 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.6945 0.8545 ( 646 PWs) bands (ev): 1.5229 1.5229 5.7148 5.7148 5.8719 5.8719 9.7446 9.7446 15.1393 15.1393 16.7363 16.7363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.6945-0.1221 ( 647 PWs) bands (ev): 2.6769 2.6769 5.2002 5.2002 6.6879 6.6879 7.5223 7.5223 12.9837 12.9837 19.3360 19.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.6945 0.0000 ( 644 PWs) bands (ev): 3.5031 3.5031 5.0154 5.0154 6.1901 6.1901 7.3324 7.3324 12.0071 12.0071 20.0894 20.0894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.4120 ( 644 PWs) bands (ev): -0.2614 -0.2614 3.2345 3.2345 9.5487 9.5487 12.4635 12.4635 16.1807 16.1807 17.9405 17.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.5341 ( 635 PWs) bands (ev): -0.5355 -0.5355 2.9819 2.9819 10.2961 10.2961 13.1075 13.1075 16.7443 16.7443 19.4705 19.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.6562 ( 642 PWs) bands (ev): -0.3708 -0.3708 3.1339 3.1339 9.7985 9.7985 12.8554 12.8554 16.0792 16.0792 18.7494 18.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.7782 ( 645 PWs) bands (ev): 0.2263 0.2263 3.6777 3.6777 8.7857 8.7857 10.6823 10.6823 15.5114 15.5114 17.4873 17.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.9003 ( 643 PWs) bands (ev): 1.2218 1.2218 4.5433 4.5433 7.8801 7.8801 8.2208 8.2208 12.7926 12.7926 19.9940 19.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050-0.0763 ( 651 PWs) bands (ev): 2.4462 2.4462 5.4523 5.4523 5.9951 5.9951 7.5606 7.5606 10.8735 10.8735 22.7511 22.7512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.0458 ( 653 PWs) bands (ev): 2.6987 2.6987 5.5469 5.5469 5.7027 5.7027 7.5079 7.5079 10.6100 10.6100 23.2635 23.2640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.1679 ( 643 PWs) bands (ev): 1.5212 1.5212 4.7876 4.7876 7.4536 7.4536 7.9091 7.9091 12.2152 12.2152 20.6894 20.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.8050 0.2899 ( 641 PWs) bands (ev): 0.4404 0.4404 3.8689 3.8689 8.5510 8.5510 10.0316 10.0316 14.7840 14.7840 18.0516 18.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.4578 ( 639 PWs) bands (ev): -1.0500 -1.0500 2.1168 2.1168 12.4781 12.4781 13.2069 13.2069 18.1057 18.1057 18.2862 18.2862 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.5799 ( 637 PWs) bands (ev): -1.1607 -1.1607 2.0150 2.0150 12.7982 12.7982 14.0328 14.0328 17.9514 17.9515 19.1107 19.1108 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.7019 ( 640 PWs) bands (ev): -0.8295 -0.8295 2.3185 2.3185 11.7490 11.7490 12.2199 12.2199 16.6149 16.6149 18.7882 18.7882 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.8240 ( 643 PWs) bands (ev): -0.0695 -0.0695 2.9997 2.9997 9.0896 9.0896 11.2172 11.2172 13.5131 13.5131 20.9362 20.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.9461 ( 641 PWs) bands (ev): 1.0643 1.0643 3.9444 3.9444 6.5920 6.5920 10.5575 10.5575 10.9978 10.9978 23.3615 23.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156-0.0305 ( 653 PWs) bands (ev): 2.2118 2.2118 4.7044 4.7044 4.8457 4.8457 9.5597 9.5597 10.2650 10.2650 23.6621 23.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.0916 ( 649 PWs) bands (ev): 1.7018 1.7018 4.4037 4.4037 5.5556 5.5556 10.0871 10.0871 10.3631 10.3631 23.6757 23.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.2136 ( 637 PWs) bands (ev): 0.4582 0.4582 3.4537 3.4537 7.7897 7.7897 10.8445 10.8445 12.1635 12.1635 22.1929 22.1929 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.9156 0.3357 ( 638 PWs) bands (ev): -0.5013 -0.5013 2.6157 2.6157 10.4473 10.4473 11.6663 11.6663 15.0070 15.0070 19.7749 19.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001-0.0458 ( 636 PWs) bands (ev): -1.7625 -1.7625 1.7762 1.7762 13.7361 13.7361 15.4143 15.4143 18.5903 18.5903 19.1649 19.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001 0.0763 ( 634 PWs) bands (ev): -1.7071 -1.7071 1.8273 1.8273 13.1675 13.1675 15.3672 15.3672 18.3582 18.3582 19.0631 19.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001 0.1984 ( 636 PWs) bands (ev): -1.2118 -1.2118 2.2801 2.2801 10.3530 10.3530 14.6829 14.6829 15.0861 15.0861 20.6430 20.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001 0.3204 ( 644 PWs) bands (ev): -0.3008 -0.3008 3.0866 3.0866 7.5906 7.5906 12.1727 12.1727 13.9249 13.9249 20.6312 20.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001 0.4425 ( 639 PWs) bands (ev): 0.9198 0.9198 4.0561 4.0561 5.2639 5.2639 9.9652 9.9652 13.4343 13.4343 20.3179 20.3179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001-0.5341 ( 636 PWs) bands (ev): 1.6349 1.6349 4.2157 4.2157 4.5310 4.5310 9.1794 9.1794 13.2960 13.2960 20.2143 20.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001-0.4120 ( 638 PWs) bands (ev): 0.6018 0.6018 3.8231 3.8231 5.7832 5.7832 10.4251 10.4251 13.5255 13.5255 20.3834 20.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001-0.2899 ( 643 PWs) bands (ev): -0.5646 -0.5646 2.8577 2.8577 8.2520 8.2520 12.8483 12.8483 14.0956 14.0956 20.7074 20.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.3001-0.1679 ( 637 PWs) bands (ev): -1.3761 -1.3761 2.1307 2.1307 11.0763 11.0763 14.8876 14.8876 15.8887 15.8887 20.4004 20.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1896 0.0000 ( 637 PWs) bands (ev): -2.3094 -2.3094 2.1327 2.1327 13.9409 13.9409 16.7332 16.7332 18.1783 18.1783 19.9699 19.9699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1896 0.1221 ( 634 PWs) bands (ev): -2.0885 -2.0885 2.3369 2.3369 11.8326 11.8326 17.3513 17.3514 17.7355 17.7356 18.1053 18.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1896 0.2442 ( 642 PWs) bands (ev): -1.4349 -1.4349 2.9323 2.9323 8.9016 8.9016 14.2026 14.2026 16.9430 16.9430 18.3287 18.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1896 0.3662 ( 634 PWs) bands (ev): -0.3923 -0.3923 3.8353 3.8353 6.2535 6.2535 11.5277 11.5277 16.2994 16.2994 17.9020 17.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.1896 0.4883 ( 632 PWs) bands (ev): 0.8078 0.8078 4.1423 4.1423 4.8349 4.8349 9.7259 9.7259 15.9570 15.9570 17.6049 17.6049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791 0.0458 ( 632 PWs) bands (ev): -2.5604 -2.5604 3.0568 3.0568 13.3200 13.3200 15.5044 15.5044 18.1710 18.1710 19.8762 19.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791 0.1679 ( 638 PWs) bands (ev): -2.1763 -2.1763 3.4097 3.4097 10.5376 10.5376 15.0697 15.0697 16.8647 16.8647 20.3335 20.3335 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791 0.2899 ( 645 PWs) bands (ev): -1.3719 -1.3719 4.1286 4.1286 7.6689 7.6689 13.9155 13.9155 14.2967 14.2967 20.8337 20.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791 0.4120 ( 639 PWs) bands (ev): -0.2279 -0.2279 4.8481 4.8481 5.4464 5.4464 11.5280 11.5280 13.7303 13.7303 20.5303 20.5303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791 0.5341 ( 636 PWs) bands (ev): 0.7454 0.7454 3.6245 3.6245 5.8761 5.8761 10.2802 10.2802 13.5024 13.5024 20.3663 20.3663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791-0.4425 ( 639 PWs) bands (ev): 0.0785 0.0785 4.5391 4.5391 5.4804 5.4804 11.0698 11.0698 13.6397 13.6397 20.4669 20.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791-0.3204 ( 642 PWs) bands (ev): -1.1115 -1.1115 4.3511 4.3511 7.0086 7.0086 13.2539 13.2539 14.1265 14.1265 20.7661 20.7661 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.8873 0.8873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791-0.1984 ( 639 PWs) bands (ev): -2.0132 -2.0132 3.5581 3.5581 9.7972 9.7972 14.8713 14.8713 16.0950 16.0950 20.6640 20.6640 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167-0.0791-0.0763 ( 632 PWs) bands (ev): -2.5052 -2.5052 3.1077 3.1077 12.7122 12.7122 15.4984 15.4984 18.5594 18.5594 19.3390 19.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314 0.0916 ( 639 PWs) bands (ev): -2.4416 -2.4416 4.4658 4.4658 12.3135 12.3135 12.9960 12.9960 17.9938 17.9938 19.5210 19.5210 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314 0.2136 ( 641 PWs) bands (ev): -1.8982 -1.8982 4.9544 4.9544 9.4875 9.4875 12.0643 12.0643 16.8394 16.8394 20.1183 20.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314 0.3357 ( 647 PWs) bands (ev): -0.9549 -0.9549 5.7007 5.7007 6.8329 6.8329 11.2687 11.2687 14.1759 14.1759 22.3190 22.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314 0.4578 ( 639 PWs) bands (ev): 0.2324 0.2324 4.4310 4.4310 6.8443 6.8443 10.7964 10.7964 12.1507 12.1507 22.8905 22.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314 0.5799 ( 640 PWs) bands (ev): 0.6859 0.6859 3.7828 3.7828 7.1415 7.1415 10.7013 10.7013 11.6236 11.6236 22.8320 22.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314-0.3967 ( 646 PWs) bands (ev): -0.3681 -0.3681 5.3704 5.3704 6.4530 6.4530 10.9870 10.9870 13.0462 13.0462 22.9282 22.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314-0.2747 ( 643 PWs) bands (ev): -1.4722 -1.4722 5.3217 5.3217 8.0869 8.0869 11.6330 11.6330 15.4622 15.4622 21.1955 21.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314-0.1526 ( 639 PWs) bands (ev): -2.2230 -2.2230 4.6642 4.6642 10.9377 10.9377 12.5338 12.5338 18.0518 18.0518 19.4249 19.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.0314-0.0305 ( 635 PWs) bands (ev): -2.5515 -2.5515 4.3655 4.3655 13.1172 13.1172 13.5220 13.5220 17.7177 17.7177 18.2573 18.2573 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419 0.1373 ( 635 PWs) bands (ev): -1.9211 -1.9211 6.3031 6.3031 10.1764 10.1764 11.5954 11.5954 16.3066 16.3066 19.8528 19.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419 0.2594 ( 642 PWs) bands (ev): -1.2246 -1.2246 6.8795 6.8795 8.7534 8.7534 9.3042 9.3042 17.1101 17.1101 18.5558 18.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419 0.3815 ( 642 PWs) bands (ev): -0.1631 -0.1631 6.0798 6.0798 7.9078 7.9078 8.5651 8.5651 14.9279 14.9279 19.5076 19.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419 0.5036 ( 641 PWs) bands (ev): 0.9437 0.9437 4.2952 4.2952 8.1208 8.1208 8.7764 8.7764 13.4149 13.4149 19.3215 19.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419 0.6256 ( 642 PWs) bands (ev): 0.7156 0.7156 4.6237 4.6237 8.1525 8.1525 8.6472 8.6472 13.6668 13.6668 19.3578 19.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419-0.3510 ( 640 PWs) bands (ev): -0.4550 -0.4550 6.6176 6.6176 7.7403 7.7403 8.6993 8.6993 15.4579 15.4579 19.4896 19.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419-0.2289 ( 641 PWs) bands (ev): -1.4366 -1.4366 6.7152 6.7152 9.2950 9.2950 9.6647 9.6647 17.3372 17.3372 18.4436 18.4436 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419-0.1068 ( 638 PWs) bands (ev): -2.0300 -2.0300 6.2071 6.2071 10.4238 10.4238 12.2101 12.2101 16.0311 16.0311 19.7075 19.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.1419 0.0153 ( 636 PWs) bands (ev): -2.1940 -2.1940 6.0611 6.0611 10.9078 10.9078 13.1839 13.1839 16.1797 16.1797 17.9574 17.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2525 0.1831 ( 638 PWs) bands (ev): -0.9876 -0.9876 7.6255 7.6255 8.5158 8.5158 11.0559 11.0559 14.9223 14.9223 17.2210 17.2210 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2525 0.3052 ( 639 PWs) bands (ev): -0.1481 -0.1481 6.6946 6.6946 8.2641 8.2641 9.4131 9.4131 16.2116 16.2116 17.0186 17.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2525 0.4273 ( 643 PWs) bands (ev): 0.9921 0.9921 5.9618 5.9618 6.1626 6.1626 10.1684 10.1684 15.6910 15.6910 16.6410 16.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2525 0.5493 ( 641 PWs) bands (ev): 1.7843 1.7843 4.8230 4.8230 5.9031 5.9031 10.6347 10.6347 15.3539 15.3539 16.0054 16.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4167 0.2525-0.0610 ( 639 PWs) bands (ev): -1.4198 -1.4198 8.1135 8.1135 8.6814 8.6814 11.9222 11.9222 15.2828 15.2828 17.6842 17.6842 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4356-0.2747 ( 638 PWs) bands (ev): 2.5636 2.5636 2.8277 2.8277 10.7651 10.7651 11.1686 11.1686 12.9373 12.9373 14.2714 14.2714 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4356-0.1526 ( 643 PWs) bands (ev): 1.9582 1.9582 3.7666 3.7666 9.4266 9.4266 10.8479 10.8479 13.8472 13.8472 15.6395 15.6395 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4356-0.0305 ( 640 PWs) bands (ev): 1.6428 1.6428 4.7492 4.7492 7.9306 7.9306 10.7120 10.7120 14.5348 14.5348 17.6571 17.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4356 0.0916 ( 647 PWs) bands (ev): 1.7486 1.7486 4.3315 4.3315 8.5271 8.5271 10.7614 10.7614 14.2601 14.2601 16.8520 16.8520 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4356 0.2136 ( 645 PWs) bands (ev): 2.2644 2.2644 3.2134 3.2134 10.3646 10.3646 10.9661 10.9661 13.3413 13.3413 14.6314 14.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250-0.2289 ( 643 PWs) bands (ev): 1.0507 1.0507 4.7202 4.7202 9.0264 9.0264 11.1143 11.1143 13.7679 13.7679 15.9164 15.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250-0.1068 ( 641 PWs) bands (ev): 0.4676 0.4676 5.8136 5.8136 8.5524 8.5524 10.2831 10.2831 15.3322 15.3322 16.7691 16.7691 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250 0.0153 ( 641 PWs) bands (ev): 0.3063 0.3063 6.3879 6.3879 8.4169 8.4169 9.5046 9.5046 16.8256 16.8256 17.1626 17.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250 0.1373 ( 641 PWs) bands (ev): 0.5747 0.5747 5.5373 5.5373 8.6422 8.6422 10.6595 10.6595 14.7134 14.7134 16.5581 16.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250 0.2594 ( 641 PWs) bands (ev): 1.2587 1.2587 4.4761 4.4761 9.1782 9.1782 10.7695 10.7695 14.0292 14.0292 15.7410 15.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250-0.7172 ( 644 PWs) bands (ev): 2.2931 2.2931 3.7231 3.7231 8.4267 8.4267 10.1148 10.1148 14.9214 14.9214 16.3362 16.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250-0.5951 ( 641 PWs) bands (ev): 3.1972 3.1972 3.5361 3.5361 6.7143 6.7143 10.7263 10.7263 14.9229 14.9229 15.8816 15.8816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250-0.4730 ( 643 PWs) bands (ev): 3.0842 3.0842 3.4792 3.4792 7.0314 7.0314 10.6168 10.6168 14.8827 14.8827 16.1253 16.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.5958 0.5958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3250-0.3510 ( 643 PWs) bands (ev): 2.0105 2.0105 3.8741 3.8741 8.9329 8.9329 9.9602 9.9602 14.9359 14.9359 15.9460 15.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2145-0.1831 ( 644 PWs) bands (ev): -0.1953 -0.1953 6.5746 6.5746 7.1188 7.1188 11.4792 11.4792 14.7066 14.7066 18.6480 18.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2145-0.0610 ( 641 PWs) bands (ev): -0.6269 -0.6269 6.2046 6.2046 8.1182 8.1182 11.5831 11.5831 15.7569 15.7569 19.2315 19.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2145 0.3052 ( 644 PWs) bands (ev): 0.6436 0.6436 6.1376 6.1376 7.3084 7.3084 9.1419 9.1419 16.1217 16.1217 17.0474 17.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2145-0.6714 ( 644 PWs) bands (ev): 1.7866 1.7866 5.5370 5.5370 6.6863 6.6863 8.3857 8.3857 14.3603 14.3603 18.0311 18.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2145-0.5493 ( 643 PWs) bands (ev): 2.5888 2.5888 5.3441 5.3441 5.5068 5.5068 8.8881 8.8881 13.4379 13.4379 17.9412 17.9412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040-0.1373 ( 645 PWs) bands (ev): -1.0553 -1.0553 4.5018 4.5018 9.7629 9.7629 12.1088 12.1088 16.1047 16.1047 18.9568 18.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040-0.0153 ( 637 PWs) bands (ev): -1.3283 -1.3283 4.2512 4.2512 10.5040 10.5040 13.1584 13.1584 16.4126 16.4126 18.8012 18.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040 0.1068 ( 644 PWs) bands (ev): -1.1642 -1.1642 4.4021 4.4021 10.0113 10.0113 12.6160 12.6160 15.9269 15.9269 19.7105 19.7107 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040 0.2289 ( 643 PWs) bands (ev): -0.5704 -0.5704 4.9403 4.9403 8.9975 8.9975 10.1745 10.1745 16.3278 16.3278 17.8025 17.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040 0.3510 ( 643 PWs) bands (ev): 0.4143 0.4143 5.7756 5.7756 7.5183 7.5183 8.2617 8.2617 13.8401 13.8401 20.0940 20.0940 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040-0.6256 ( 644 PWs) bands (ev): 1.6002 1.6002 5.3407 5.3407 6.8046 6.8046 7.7982 7.7982 11.9555 11.9555 21.4049 21.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040-0.5036 ( 646 PWs) bands (ev): 1.8354 1.8354 5.0189 5.0189 6.9405 6.9405 7.7518 7.7518 11.6927 11.6927 21.3977 21.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040-0.3815 ( 640 PWs) bands (ev): 0.7082 0.7082 5.9789 5.9789 6.9807 6.9807 8.1004 8.1004 13.2777 13.2777 20.7045 20.7045 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1040-0.2594 ( 645 PWs) bands (ev): -0.3580 -0.3580 5.1286 5.1286 8.7533 8.7533 9.5136 9.5136 15.7250 15.7250 18.2674 18.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065-0.0916 ( 639 PWs) bands (ev): -1.5547 -1.5547 2.8618 2.8618 12.5287 12.5287 13.0216 13.0216 17.9089 17.9089 19.0118 19.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065 0.0305 ( 634 PWs) bands (ev): -1.6648 -1.6648 2.7599 2.7599 12.8855 12.8855 13.8810 13.8810 17.8516 17.8516 18.7746 18.7746 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065 0.1526 ( 640 PWs) bands (ev): -1.3354 -1.3354 3.0636 3.0636 11.5180 11.5180 12.2656 12.2656 17.0644 17.0644 18.9338 18.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065 0.2747 ( 644 PWs) bands (ev): -0.5812 -0.5812 3.7449 3.7449 8.7553 8.7553 11.3207 11.3207 14.0852 14.0852 21.0159 21.0159 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065 0.3967 ( 641 PWs) bands (ev): 0.5350 0.5350 4.6804 4.6804 6.2630 6.2630 10.6648 10.6648 11.5995 11.5995 23.4404 23.4404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065-0.5799 ( 645 PWs) bands (ev): 1.6273 1.6273 4.4884 4.4884 5.5278 5.5278 10.1575 10.1575 10.3757 10.3757 23.6821 23.6821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065-0.4578 ( 649 PWs) bands (ev): 1.1509 1.1509 4.9873 4.9873 5.4006 5.4006 10.4697 10.4697 10.6918 10.6918 23.7159 23.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065-0.3357 ( 641 PWs) bands (ev): -0.0598 -0.0598 4.1980 4.1980 7.4478 7.4478 10.9506 10.9506 12.7553 12.7553 22.2612 22.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0065-0.2136 ( 643 PWs) bands (ev): -1.0094 -1.0094 3.3610 3.3610 10.1363 10.1363 11.7627 11.7627 15.5441 15.5441 19.8699 19.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170-0.0458 ( 636 PWs) bands (ev): -1.7625 -1.7625 1.7762 1.7762 13.7361 13.7361 15.4143 15.4143 18.5903 18.5903 19.1649 19.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170 0.0763 ( 634 PWs) bands (ev): -1.7071 -1.7071 1.8273 1.8273 13.1675 13.1675 15.3672 15.3672 18.3582 18.3582 19.0631 19.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170 0.1984 ( 636 PWs) bands (ev): -1.2118 -1.2118 2.2801 2.2801 10.3530 10.3530 14.6829 14.6829 15.0861 15.0861 20.6430 20.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170 0.3204 ( 644 PWs) bands (ev): -0.3008 -0.3008 3.0866 3.0866 7.5906 7.5906 12.1727 12.1727 13.9249 13.9249 20.6312 20.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170 0.4425 ( 639 PWs) bands (ev): 0.9198 0.9198 4.0561 4.0561 5.2639 5.2639 9.9652 9.9652 13.4343 13.4343 20.3179 20.3179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170-0.5341 ( 636 PWs) bands (ev): 1.6349 1.6349 4.2157 4.2157 4.5310 4.5310 9.1794 9.1794 13.2960 13.2960 20.2143 20.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170-0.4120 ( 638 PWs) bands (ev): 0.6018 0.6018 3.8231 3.8231 5.7832 5.7832 10.4251 10.4251 13.5255 13.5255 20.3834 20.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170-0.2899 ( 643 PWs) bands (ev): -0.5646 -0.5646 2.8577 2.8577 8.2520 8.2520 12.8483 12.8483 14.0956 14.0956 20.7074 20.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1170-0.1679 ( 637 PWs) bands (ev): -1.3761 -1.3761 2.1307 2.1307 11.0763 11.0763 14.8876 14.8876 15.8887 15.8887 20.4003 20.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0987-0.5493 ( 628 PWs) bands (ev): -1.8041 -1.8041 1.3852 1.3852 14.1658 14.1658 16.9518 16.9518 18.0869 18.0869 19.5537 19.5537 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0987-0.4273 ( 640 PWs) bands (ev): -1.5819 -1.5819 1.5890 1.5890 12.1307 12.1307 16.8477 16.8477 17.6422 17.6422 18.1312 18.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0987-0.3052 ( 642 PWs) bands (ev): -0.9235 -0.9235 2.1836 2.1836 9.2438 9.2438 13.6233 13.6234 16.8475 16.8475 18.2629 18.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0987-0.1831 ( 634 PWs) bands (ev): 0.1327 0.1327 3.0886 3.0886 6.6010 6.6010 10.9207 10.9207 16.2024 16.2024 17.8178 17.8178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0987-0.0610 ( 624 PWs) bands (ev): 1.3782 1.3782 3.9839 3.9839 4.5452 4.5452 9.1196 9.1196 15.8592 15.8592 17.5153 17.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0366 ev ! total energy = -11.36650347 Ry Harris-Foulkes estimate = -11.36650347 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.49118375 Ry hartree contribution = 0.16860105 Ry xc contribution = -6.03238670 Ry ewald contribution = -8.99387383 Ry smearing contrib. (-TS) = -0.00002773 Ry convergence has been achieved in 5 iterations Writing output data file Si.save init_run : 1.84s CPU 7.28s WALL ( 1 calls) electrons : 37.60s CPU 40.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 6.86s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 31.22s CPU 33.00s WALL ( 6 calls) sum_band : 6.32s CPU 6.46s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.00s WALL ( 6 calls) newd : 0.06s CPU 0.06s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 7566 calls) cegterg : 30.32s CPU 31.21s WALL ( 3492 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.38s WALL ( 3492 calls) addusdens : 0.01s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 14.97s CPU 15.85s WALL ( 12865 calls) s_psi : 0.46s CPU 0.51s WALL ( 12865 calls) g_psi : 0.01s CPU 0.02s WALL ( 8791 calls) cdiaghg : 13.54s CPU 13.47s WALL ( 11701 calls) cegterg:over : 0.72s CPU 0.72s WALL ( 8791 calls) cegterg:upda : 0.59s CPU 0.56s WALL ( 8791 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 3587 calls) cdiaghg:chol : 0.88s CPU 0.91s WALL ( 11701 calls) cdiaghg:inve : 0.24s CPU 0.24s WALL ( 11701 calls) cdiaghg:para : 1.10s CPU 1.17s WALL ( 23402 calls) Called by h_psi: h_psi:vloc : 13.74s CPU 14.53s WALL ( 12865 calls) h_psi:vnl : 1.20s CPU 1.28s WALL ( 12865 calls) add_vuspsi : 0.64s CPU 0.63s WALL ( 12865 calls) General routines calbec : 0.73s CPU 0.81s WALL ( 16357 calls) fft : 0.00s CPU 0.01s WALL ( 116 calls) fftw : 15.76s CPU 16.57s WALL ( 526388 calls) Parallel routines fft_scatter : 9.01s CPU 9.52s WALL ( 526504 calls) PWSCF : 0m44.64s CPU 1m 2.60s WALL This run was terminated on: 21:15:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=